N-[2-(5-methylthiophen-2-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 844320
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12n(c(cc(n1)C(=O)NCCc1sc(cc1)C)C(C)C)ncn2
• Canonical SMILES: Cc1ccc(s1)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C16H19N5OS/c1-10(2)14-8-13(20-16-18-9-19-21(14)16)15(22)17-7-6-12-5-4-11(3)23-12/h4-5,8-10H,6-7H2,1-3H3,(H,17,22)
• InChIKey: FANGZDYEAYFCLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylthiophen-2-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[2-(5-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[2-(5-methyl-2-thienyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.922969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3316517
• LogD (pH = 7.4): 3.3316522
• Log P: 3.3316524
• 摩尔折射率: 102.7775 cm^3
• 极化性: 33.53249 Å^3
• 极化表面积: 72.18 Å^2