N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 512610
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12c(nc(nc1N(Cc1n[nH]c3c1CCC3)C)c1ccncc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1ccncc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H20N8/c1-26(11-16-13-4-3-5-15(13)24-25-16)18-14-10-21-27(2)19(14)23-17(22-18)12-6-8-20-9-7-12/h6-10H,3-5,11H2,1-2H3,(H,24,25)
• InChIKey: PKXCQXFCDVASDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-pyridin-4-yl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.416094
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6344056
• LogD (pH = 7.4): 2.6559165
• Log P: 2.656197
• 摩尔折射率: 126.5928 cm^3
• 极化性: 39.18894 Å^3
• 极化表面积: 88.41 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.91
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4