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

• ChemBase编号: 330524
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc2n(c1=O)cccc2O)Cc1ccccn1
• InChI: InChI=1S/C18H18N4O4/c1-26-10-9-21(12-13-5-2-3-7-19-13)17(24)14-11-20-16-15(23)6-4-8-22(16)18(14)25/h2-8,11,23H,9-10,12H2,1H3
• InChIKey: OOWRKAWCHCCXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.259701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.042442396
• LogD (pH = 7.4): 0.05400646
• Log P: 0.060191605
• 摩尔折射率: 95.5634 cm^3
• 极化性: 35.691875 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.14
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6