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

• ChemBase编号: 524753
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C16H17N7OS/c1-11-20-16(23-22-11)25-8-7-17-14(24)12-9-18-15(19-10-12)21-13-5-3-2-4-6-13/h2-6,9-10H,7-8H2,1H3,(H,17,24)(H,18,19,21)(H,20,22,23)
• InChIKey: JMSFAVSOOUASSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357556
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9945419
• LogD (pH = 7.4): 1.951064
• Log P: 1.9951471
• 摩尔折射率: 99.1399 cm^3
• 极化性: 36.174526 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.83
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7