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3-butyl-4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
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ChemBase ID:
323461
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Molecular Formular:
C19H23N5O3
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Molecular Mass:
369.41762
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Monoisotopic Mass:
369.18008962
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(nc(nc2)c2cnccc2)O)C(C(=O)N(CC1)C)CCCC
Canonical SMILES:
CCCCC1C(=O)N(C)CCN1C(=O)c1cnc(nc1O)c1cccnc1
InChI:
InChI=1S/C19H23N5O3/c1-3-4-7-15-19(27)23(2)9-10-24(15)18(26)14-12-21-16(22-17(14)25)13-6-5-8-20-11-13/h5-6,8,11-12,15H,3-4,7,9-10H2,1-2H3,(H,21,22,25)
InChIKey:
TYTNQOXFAUMHRV-UHFFFAOYSA-N
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Cite this record
CBID:323461 http://www.chembase.cn/molecule-323461.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-butyl-4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
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IUPAC Traditional name
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3-butyl-4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1-methylpiperazin-2-one
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Synonyms
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3-butyl-4-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-1-methylpiperazin-2-one
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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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10.73099
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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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2.2901897
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LogD (pH = 7.4)
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2.2978644
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Log P
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2.2981641
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Molar Refractivity
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111.0938 cm3
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Polarizability
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38.446087 Å3
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Polar Surface Area
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99.52 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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0.48
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LOG S
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-2.3
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Polar Surface Area
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99.52 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent