7-methyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 725709
• 分子式: C13H12N8OS
• 平均质量: 328.35238
• 单一同位素质量: 328.08547804
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCc1nc2n(nc(s2)C)c1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C13H12N8OS/c1-7-3-4-20-10(17-18-12(20)15-7)11(22)14-5-9-6-21-13(16-9)23-8(2)19-21/h3-4,6H,5H2,1-2H3,(H,14,22)
• InChIKey: SMVPLMUNPAITHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.025825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8331599
• LogD (pH = 7.4): -0.8314865
• Log P: -0.83146423
• 摩尔折射率: 107.1318 cm^3
• 极化性: 30.27774 Å^3
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.61
• 极化表面积: 102.37 Å^2
• 可自由旋转的化学键: 3