4-methyl-N-[(4-methylphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 319016
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H18N4O/c1-13-5-7-15(8-6-13)10-22-19(24)17-12-21-18(23-14(17)2)16-4-3-9-20-11-16/h3-9,11-12H,10H2,1-2H3,(H,22,24)
• InChIKey: MDWQVOCRMJTGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-methylphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(4-methylphenyl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-(4-methylbenzyl)-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.475452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5956142
• LogD (pH = 7.4): 2.6038241
• Log P: 2.6039305
• 摩尔折射率: 104.1969 cm^3
• 极化性: 35.72454 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.99
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4