N-{2-[(2-methyl-4-phenylpyrimidin-5-yl)formamido]ethyl}pyridine-3-carboxamide

• ChemBase编号: 359100
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C20H19N5O2/c1-14-24-13-17(18(25-14)15-6-3-2-4-7-15)20(27)23-11-10-22-19(26)16-8-5-9-21-12-16/h2-9,12-13H,10-11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: LYOXLXVPOHLDBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methyl-4-phenylpyrimidin-5-yl)formamido]ethyl}pyridine-3-carboxamide
• IUPAC传统名: N-{2-[(2-methyl-4-phenylpyrimidin-5-yl)formamido]ethyl}pyridine-3-carboxamide
• 别名: 2-methyl-4-phenyl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.611645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1809666
• LogD (pH = 7.4): 1.1862022
• Log P: 1.1862696
• 摩尔折射率: 101.9932 cm^3
• 极化性: 39.303207 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6