1-methyl-6-(propan-2-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 528356
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12nc(nc(c1cnn2C)NCc1ccc(C(=O)N2CCCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CNc1nc(nc2c1cnn2C)C(C)C)N1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-14(2)18-24-19(17-13-23-26(3)20(17)25-18)22-12-15-6-8-16(9-7-15)21(28)27-10-4-5-11-27/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,22,24,25)
• InChIKey: ALWCCLUPDOPFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.731993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0648925
• LogD (pH = 7.4): 3.0650258
• Log P: 3.0650275
• 摩尔折射率: 123.2645 cm^3
• 极化性: 41.436058 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5