N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 369319
• 分子式: C24H22N4O4
• 平均质量: 430.45588
• 单一同位素质量: 430.1641052
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cnc2n(c1=O)cccc2)Cc1ccccn1
• InChI: InChI=1S/C24H22N4O4/c1-31-20-10-9-17(13-21(20)32-2)15-27(16-18-7-3-5-11-25-18)23(29)19-14-26-22-8-4-6-12-28(22)24(19)30/h3-14H,15-16H2,1-2H3
• InChIKey: GDEARIVODZQFRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-4-oxo-N-(2-pyridinylmethyl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7454624
• LogD (pH = 7.4): 1.7628949
• Log P: 1.7631221
• 摩尔折射率: 120.0915 cm^3
• 极化性: 45.285072 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -0.84
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5