9-hydroxy-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 703963
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n12c(=O)c(cnc1c(ccc2)O)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C17H22N4O4/c22-11-12-4-1-2-7-20(12)9-6-18-16(24)13-10-19-15-14(23)5-3-8-21(15)17(13)25/h3,5,8,10,12,22-23H,1-2,4,6-7,9,11H2,(H,18,24)
• InChIKey: HOLSFMMRTUKIAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.526687
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1460032
• LogD (pH = 7.4): -1.3794032
• Log P: -0.6793394
• 摩尔折射率: 93.8133 cm^3
• 极化性: 35.098103 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.93
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 5