2-(phenylamino)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 671876
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: n1(ncnc1)c1ccc(CNC(=O)c2cnc(nc2)Nc2ccccc2)cc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H17N7O/c28-19(16-11-23-20(24-12-16)26-17-4-2-1-3-5-17)22-10-15-6-8-18(9-7-15)27-14-21-13-25-27/h1-9,11-14H,10H2,(H,22,28)(H,23,24,26)
• InChIKey: LUHDJEXNTKWRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylamino)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(phenylamino)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.755376
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3664324
• LogD (pH = 7.4): 2.3665326
• Log P: 2.3665357
• 摩尔折射率: 107.278 cm^3
• 极化性: 39.730705 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: 1.76
• LOG S: -3.41
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6