N-[(2-ethoxypyridin-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 660242
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(nccc1)OCC)C(C)C)ncn2
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H20N6O2/c1-4-25-16-12(6-5-7-18-16)9-19-15(24)13-8-14(11(2)3)23-17(22-13)20-10-21-23/h5-8,10-11H,4,9H2,1-3H3,(H,19,24)
• InChIKey: CUGNBTZIPQWICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7723255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.059559
• LogD (pH = 7.4): 2.0601628
• Log P: 2.0601707
• 摩尔折射率: 105.3343 cm^3
• 极化性: 34.741882 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.9
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6