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

• ChemBase编号: 768813
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nccnc1)CC
• Canonical SMILES: CCc1cc(NCCc2nccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H20N6/c1-4-13-9-15(19-6-5-14-10-17-7-8-18-14)22-16(20-13)11(2)12(3)21-22/h7-10,19H,4-6H2,1-3H3
• InChIKey: NHHWOHBVRPURLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[2-(pyrazin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[2-(pyrazin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(2-pyrazin-2-ylethyl)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): 1.2990135
• LogD (pH = 7.4): 1.299348
• Log P: 1.2993522
• 摩尔折射率: 96.5478 cm^3
• 极化性: 32.05723 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.22
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5