9-hydroxy-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 846915
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C20H20N4O4/c1-13-4-5-16(21-11-13)20(28)6-9-23(10-7-20)18(26)14-12-22-17-15(25)3-2-8-24(17)19(14)27/h2-5,8,11-12,25,28H,6-7,9-10H2,1H3
• InChIKey: FOIFGOIKXRRYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.541011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.048165917
• LogD (pH = 7.4): 0.16193578
• Log P: 0.16679524
• 摩尔折射率: 103.3252 cm^3
• 极化性: 38.494553 Å^3
• 极化表面积: 106.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.75
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 2