N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 737681
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12n(c(cc(n1)C(=O)NCc1n(c(nc1)SC)C)C(C)C)ncn2
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H19N7OS/c1-9(2)12-5-11(20-14-18-8-19-22(12)14)13(23)16-6-10-7-17-15(24-4)21(10)3/h5,7-9H,6H2,1-4H3,(H,16,23)
• InChIKey: ICDPFKCPPGBMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7271787
• LogD (pH = 7.4): 1.8205622
• Log P: 1.8219233
• 摩尔折射率: 105.9271 cm^3
• 极化性: 34.773575 Å^3
• 极化表面积: 90.0 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: 1
• Log P: 0.65
• LOG S: -2.27
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5