5-ethyl-2,3-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 535822
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cnccc1)CC
• Canonical SMILES: CCc1cc(NCc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H19N5/c1-4-14-8-15(18-10-13-6-5-7-17-9-13)21-16(19-14)11(2)12(3)20-21/h5-9,18H,4,10H2,1-3H3
• InChIKey: LSXKXUVVNFAVOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1256323
• LogD (pH = 7.4): 2.1975214
• Log P: 2.19854
• 摩尔折射率: 94.5275 cm^3
• 极化性: 31.18057 Å^3
• 极化表面积: 55.11 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.19
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4