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3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
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ChemBase ID:
340838
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Molecular Formular:
C20H27N5O2
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Molecular Mass:
369.46068
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Monoisotopic Mass:
369.21647513
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SMILES and InChIs
SMILES:
c1(nc(c(c(n1)C)CCC(=O)N1CCN(c2cc(ncc2)C)CCC1)C)O
Canonical SMILES:
Cc1nccc(c1)N1CCCN(CC1)C(=O)CCc1c(C)nc(nc1C)O
InChI:
InChI=1S/C20H27N5O2/c1-14-13-17(7-8-21-14)24-9-4-10-25(12-11-24)19(26)6-5-18-15(2)22-20(27)23-16(18)3/h7-8,13H,4-6,9-12H2,1-3H3,(H,22,23,27)
InChIKey:
NYBGMKHPLJYYIT-UHFFFAOYSA-N
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Cite this record
CBID:340838 http://www.chembase.cn/molecule-340838.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
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IUPAC Traditional name
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3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
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Synonyms
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4,6-dimethyl-5-{3-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2-pyrimidinol
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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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13.365746
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.32562324
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LogD (pH = 7.4)
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-0.13066964
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Log P
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1.1223203
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Molar Refractivity
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105.205 cm3
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Polarizability
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39.497253 Å3
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Polar Surface Area
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82.45 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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0.02
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LOG S
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-3.22
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Polar Surface Area
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82.45 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent