N,5,7-trimethyl-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 834917
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(Cc1cscc1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C14H15N5OS/c1-9-6-10(2)19-12(16-17-14(19)15-9)13(20)18(3)7-11-4-5-21-8-11/h4-6,8H,7H2,1-3H3
• InChIKey: SJKDTWVJVBWIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N,5,7-trimethyl-N-(3-thienylmethyl)[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35822654
• LogD (pH = 7.4): 0.3582271
• Log P: 0.3582271
• 摩尔折射率: 84.8144 cm^3
• 极化性: 29.88622 Å^3
• 极化表面积: 63.39 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.83
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3