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

• ChemBase编号: 826620
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C15H15N7OS/c1-10-20-15(22-21-10)24-7-6-17-14(23)12-8-18-13(19-9-12)11-2-4-16-5-3-11/h2-5,8-9H,6-7H2,1H3,(H,17,23)(H,20,21,22)
• InChIKey: UPGZRHPWRAFCBK-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-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.35757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2357786
• LogD (pH = 7.4): 1.1942266
• Log P: 1.2383332
• 摩尔折射率: 103.9619 cm^3
• 极化性: 34.817486 Å^3
• 极化表面积: 109.34 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: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.29
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 6