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

• ChemBase编号: 507782
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N(C1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cnc2n(c1=O)cccc2O)C1CC1
• InChI: InChI=1S/C20H19N3O4/c1-27-15-5-2-4-13(10-15)12-23(14-7-8-14)20(26)16-11-21-18-17(24)6-3-9-22(18)19(16)25/h2-6,9-11,14,24H,7-8,12H2,1H3
• InChIKey: URTXREWQYLQYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5512129
• LogD (pH = 7.4): 1.5474684
• Log P: 1.551261
• 摩尔折射率: 100.8734 cm^3
• 极化性: 37.66191 Å^3
• 极化表面积: 82.44 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.7
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5