9-hydroxy-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 685117
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O5S/c1-26(24,25)19-6-2-4-11(10-19)8-18-15(22)12-9-17-14-13(21)5-3-7-20(14)16(12)23/h3,5,7,9,11,21H,2,4,6,8,10H2,1H3,(H,18,22)
• InChIKey: KVWQERROJSTQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 9-hydroxy-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: 9-hydroxy-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.381103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.453942
• LogD (pH = 7.4): -1.458396
• Log P: -1.4538847
• 摩尔折射率: 95.7322 cm^3
• 极化性: 36.510223 Å^3
• 极化表面积: 119.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.53
• 极化表面积: 121.08 Å^2
• 可自由旋转的化学键: 3