5-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 514550
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12-15(19(26)22-13(2)21-12)11-17(24)23-9-6-14(7-10-23)18(25)16-5-3-4-8-20-16/h3-5,8,14,18,25H,6-7,9-11H2,1-2H3,(H,21,22,26)
• InChIKey: XBUFCZHCCKBIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-(2-{4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6172875
• LogD (pH = 7.4): -0.5743086
• Log P: -0.56783515
• Molar Refractivity: 97.629 cm^3
• Polarizability: 37.29642 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -1.73
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4