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

• ChemBase编号: 338604
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2n(c1=O)cccc2O)C1CCN(CC1)C
• InChI: InChI=1S/C18H24N4O4/c1-20-8-5-13(6-9-20)21(10-11-26-2)17(24)14-12-19-16-15(23)4-3-7-22(16)18(14)25/h3-4,7,12-13,23H,5-6,8-11H2,1-2H3
• InChIKey: YSYPZLBFPFMGGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.48136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3710737
• LogD (pH = 7.4): -1.6226051
• Log P: -0.7526119
• 摩尔折射率: 99.081 cm^3
• 极化性: 37.000675 Å^3
• 极化表面积: 85.68 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: 1
• Log P: -0.52
• LOG S: -2.69
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5