N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 581494
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(C(=O)C2CC2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1nc(nc2c1cnn2C)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H25N7O/c1-27-20-17(12-24-27)19(25-18(26-20)15-6-8-22-9-7-15)23-11-14-3-2-10-28(13-14)21(29)16-4-5-16/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,23,25,26)
• InChIKey: ZXQIRFPCJNMYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.030619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6731418
• LogD (pH = 7.4): 1.6752204
• Log P: 1.675247
• 摩尔折射率: 133.5082 cm^3
• 极化性: 42.63575 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.41
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5