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

• ChemBase编号: 853809
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc2c(cc1)cccc2)CC
• Canonical SMILES: CCc1cc(NCc2ccc3c(n2)cccc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H21N5/c1-4-16-11-19(25-20(23-16)13(2)14(3)24-25)21-12-17-10-9-15-7-5-6-8-18(15)22-17/h5-11,21H,4,12H2,1-3H3
• InChIKey: XEOPFJQYRDICAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-(quinolin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-(quinolin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(quinolin-2-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): 3.652319
• LogD (pH = 7.4): 3.6553009
• Log P: 3.655339
• 摩尔折射率: 110.0835 cm^3
• 极化性: 38.728935 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: 3.98
• LOG S: -6.13
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4