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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

ChemBase ID: 370259
Molecular Formular: C19H29N5O3
Molecular Mass: 375.46526
Monoisotopic Mass: 375.22703981
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

Cite this record

CBID:370259 http://www.chembase.cn/molecule-370259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,5S,6S,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-octahydro-1H-isoindole-5,6-diol
IUPAC Traditional name
(3aR,5S,6S,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-octahydroisoindole-5,6-diol
Synonyms
(3aR*,5S*,6S*,7aS*)-2-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}octahydro-1H-isoindole-5,6-diol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18242797 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.8972  H Acceptors
H Donor LogD (pH = 5.5) -2.4569154 
LogD (pH = 7.4) -0.98712397  Log P -0.7874201 
Molar Refractivity 103.5253 cm3 Polarizability 38.84886 Å3
Polar Surface Area 93.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.73  LOG S -2.62 
Polar Surface Area 93.03 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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