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

• ChemBase编号: 752926
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCNc1cnccc1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCNc1cccnc1)c1ccccc1
• InChI: InChI=1S/C21H22N6/c1-15-16(2)26-27-20(24-12-11-23-18-9-6-10-22-14-18)13-19(25-21(15)27)17-7-4-3-5-8-17/h3-10,13-14,23-24H,11-12H2,1-2H3
• InChIKey: WUJWLVWUCRULFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-{2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: (2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)[2-(3-pyridinylamino)ethyl]amine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6728446
• LogD (pH = 7.4): 2.944346
• Log P: 2.9497356
• 摩尔折射率: 119.7435 cm^3
• 极化性: 41.543713 Å^3
• 极化表面积: 67.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 67.14 Å^2