N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 601460
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1nc2n(c(c1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H19N7OS/c1-9(2)14-5-13(22-16-19-8-20-24(14)16)15(25)18-6-12-7-23-10(3)11(4)26-17(23)21-12/h5,7-9H,6H2,1-4H3,(H,18,25)
• InChIKey: KSTKBVZFVHVSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.71339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1858225
• LogD (pH = 7.4): 2.2305462
• Log P: 2.231148
• 摩尔折射率: 123.1041 cm^3
• 极化性: 36.481594 Å^3
• 极化表面积: 89.48 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: 2.78
• LOG S: -4.27
• 极化表面积: 89.48 Å^2
• 可自由旋转的化学键: 4