N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 577998
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H17N7O/c1-10(14-20-11(2)22-23-14)19-15(24)12-8-17-16(18-9-12)21-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,19,24)(H,17,18,21)(H,20,22,23)
• InChIKey: CWBVUCRDXILQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.026975
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5319903
• LogD (pH = 7.4): 1.5225589
• Log P: 1.5324073
• 摩尔折射率: 91.049 cm^3
• 极化性: 33.09871 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: 0.35
• LOG S: -3.17
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 5