N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 639585
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n12c(nnc1C(=O)NCC(c1sccc1)OC)nc(cc2C)C
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C15H17N5O2S/c1-9-7-10(2)20-13(18-19-15(20)17-9)14(21)16-8-11(22-3)12-5-4-6-23-12/h4-7,11H,8H2,1-3H3,(H,16,21)
• InChIKey: BDDRSSYDKWHFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.240713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2797814
• LogD (pH = 7.4): 0.27978146
• Log P: 0.27978203
• 摩尔折射率: 90.4155 cm^3
• 极化性: 32.45142 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.1
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5