6-cyclopentyl-1-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 856459
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1nc2c(n1C)cccc2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1nc2c(n1C)cccc2)C1CCCC1
• InChI: InChI=1S/C20H23N7/c1-26-16-10-6-5-9-15(16)23-17(26)12-21-19-14-11-22-27(2)20(14)25-18(24-19)13-7-3-4-8-13/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,21,24,25)
• InChIKey: LCPZJVKMFDLZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.916914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4445245
• LogD (pH = 7.4): 3.5382614
• Log P: 3.5396087
• 摩尔折射率: 117.3857 cm^3
• 极化性: 41.009968 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.27
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4