N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 748321
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n12c(nc(cc1NCCNc1ncccc1C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCNc2ncccc2C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C16H20N6/c1-11-5-4-6-18-16(11)19-8-7-17-14-9-12(2)20-15-10-13(3)21-22(14)15/h4-6,9-10,17H,7-8H2,1-3H3,(H,18,19)
• InChIKey: PAEQRWOTUDASAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38924822
• LogD (pH = 7.4): 1.472009
• Log P: 1.6424876
• 摩尔折射率: 99.8843 cm^3
• 极化性: 32.330215 Å^3
• 极化表面积: 67.14 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: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.68
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 5