N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 379391
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NC(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C23H20N4O2/c1-15-8-9-16(2)18(12-15)21(17-6-5-10-24-13-17)26-22(28)19-14-25-20-7-3-4-11-27(20)23(19)29/h3-14,21H,1-2H3,(H,26,28)
• InChIKey: YBTOCVGDJDXDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Log P: 2.8599265
• 摩尔折射率: 112.5432 cm^3
• 极化性: 41.92196 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.477184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7958262
• LogD (pH = 7.4): 2.8590386

Provided by Chembridge

• Log P: 2.31
• LOG S: -2.67
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1