5-ethyl-2,3-dimethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 647105
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n2c(nn1)cccc2)CC
• Canonical SMILES: CCc1cc(NCc2nnc3n2cccc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H19N7/c1-4-13-9-15(24-17(19-13)11(2)12(3)22-24)18-10-16-21-20-14-7-5-6-8-23(14)16/h5-9,18H,4,10H2,1-3H3
• InChIKey: DAOASONYYINSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3147968
• LogD (pH = 7.4): 1.3152254
• Log P: 1.3152308
• 摩尔折射率: 106.106 cm^3
• 极化性: 34.16551 Å^3
• 极化表面积: 72.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.11
• 极化表面积: 72.41 Å^2
• 可自由旋转的化学键: 4