4-(2,6-dimethylpyridin-3-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine

• ChemBase编号: 548886
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: n1c([nH]nc1C)SCCNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H19N7S/c1-10-4-5-13(11(2)19-10)14-6-7-17-15(21-14)18-8-9-24-16-20-12(3)22-23-16/h4-7H,8-9H2,1-3H3,(H,17,18,21)(H,20,22,23)
• InChIKey: VIKNIDPIXDWLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 8.358865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9569677
• LogD (pH = 7.4): 2.3952904
• Log P: 2.4508317
• 摩尔折射率: 98.6627 cm^3
• 极化性: 37.293198 Å^3
• 极化表面积: 92.27 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: 2.25
• LOG S: -3.61
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6