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

• ChemBase编号: 782458
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n12c(nc(cc1NCCNc1cnccc1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(NCCNc1cccnc1)cc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-15-12-20-24-18(16-6-3-2-4-7-16)13-19(26(20)25-15)23-11-10-22-17-8-5-9-21-14-17/h2-9,12-14,22-23H,10-11H2,1H3
• InChIKey: ZIHKHVBABGKLGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1593728
• LogD (pH = 7.4): 2.430924
• Log P: 2.436314
• 摩尔折射率: 114.7023 cm^3
• 极化性: 39.78106 Å^3
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 6