N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 385306
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: n1(c2c(CNC(=O)c3cnc(nc3)Nc3ccccc3)cccn2)cncc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H17N7O/c28-19(16-12-24-20(25-13-16)26-17-6-2-1-3-7-17)23-11-15-5-4-8-22-18(15)27-10-9-21-14-27/h1-10,12-14H,11H2,(H,23,28)(H,24,25,26)
• InChIKey: IKMQMADWWOYHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.738467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6561618
• LogD (pH = 7.4): 2.083314
• Log P: 2.1071863
• 摩尔折射率: 115.8472 cm^3
• 极化性: 39.062725 Å^3
• 极化表面积: 97.62 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: 0.92
• LOG S: -2.69
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6