N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 646864
• 分子式: C12H13N7OS
• 平均质量: 303.34292
• 单一同位素质量: 303.09022907
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C12H13N7OS/c1-18-8(7-15-12(18)21-2)6-14-10(20)9-16-11-13-4-3-5-19(11)17-9/h3-5,7H,6H2,1-2H3,(H,14,20)
• InChIKey: SONXEDHUQQVJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.787303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0313531
• LogD (pH = 7.4): 1.1268219
• Log P: 1.1282115
• 摩尔折射率: 91.8147 cm^3
• 极化性: 29.364424 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.42
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 4