2-methyl-4-phenyl-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 531873
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCc1ncccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H18N4O/c1-14-22-13-17(18(23-14)15-7-3-2-4-8-15)19(24)21-12-10-16-9-5-6-11-20-16/h2-9,11,13H,10,12H2,1H3,(H,21,24)
• InChIKey: YERPZOFNGSRITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-4-phenyl-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-methyl-4-phenyl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.027475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4095874
• LogD (pH = 7.4): 2.453424
• Log P: 2.4540143
• 摩尔折射率: 92.7189 cm^3
• 极化性: 36.489616 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5