5,7-dimethyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 349190
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C15H19N7OS/c1-5-6-8(2)13-19-21-15(24-13)17-12(23)11-18-20-14-16-9(3)7-10(4)22(11)14/h7-8H,5-6H2,1-4H3,(H,17,21,23)
• InChIKey: DLFQQPOVYJOJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl][1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.180045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3621371
• LogD (pH = 7.4): 1.3554358
• Log P: 1.3622247
• 摩尔折射率: 97.4063 cm^3
• 极化性: 33.831703 Å^3
• 极化表面积: 97.96 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: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 5