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(3aR,5S,6S,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-octahydro-1H-isoindole-5,6-diol
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ChemBase ID:
370259
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Molecular Formular:
C19H29N5O3
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Molecular Mass:
375.46526
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Monoisotopic Mass:
375.22703981
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
Canonical SMILES:
CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
InChI:
InChI=1S/C19H29N5O3/c1-12-15(9-20-19(21-12)23-5-3-22(2)4-6-23)18(27)24-10-13-7-16(25)17(26)8-14(13)11-24/h9,13-14,16-17,25-26H,3-8,10-11H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKey:
IQMHHYOPICPFTQ-FSDCSDTHSA-N
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Cite this record
CBID:370259 http://www.chembase.cn/molecule-370259.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3aR,5S,6S,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-octahydro-1H-isoindole-5,6-diol
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IUPAC Traditional name
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(3aR,5S,6S,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-octahydroisoindole-5,6-diol
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Synonyms
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(3aR*,5S*,6S*,7aS*)-2-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}octahydro-1H-isoindole-5,6-diol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.8972
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-2.4569154
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LogD (pH = 7.4)
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-0.98712397
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Log P
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-0.7874201
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Molar Refractivity
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103.5253 cm3
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Polarizability
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38.84886 Å3
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Polar Surface Area
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93.03 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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-0.73
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LOG S
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-2.62
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Polar Surface Area
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93.03 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent