1,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 358859
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c12c(c(nc(n1)C)NC(c1nc3c([nH]1)ccc(c3)C)C)cnn2C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(Nc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C17H19N7/c1-9-5-6-13-14(7-9)23-15(22-13)10(2)19-16-12-8-18-24(4)17(12)21-11(3)20-16/h5-8,10H,1-4H3,(H,22,23)(H,19,20,21)
• InChIKey: KBGBARXMFCURTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.673919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3504608
• LogD (pH = 7.4): 2.7655404
• Log P: 2.7726488
• 摩尔折射率: 105.4229 cm^3
• 极化性: 36.21247 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -4.45
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3