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

• ChemBase编号: 775367
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(nc(nc1N(CCn1c(ncc1)C)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C17H25N7/c1-12-18-7-8-24(12)10-9-22(5)14-13-11-19-23(6)15(13)21-16(20-14)17(2,3)4/h7-8,11H,9-10H2,1-6H3
• InChIKey: RGDHDRQMTPVCKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9328178
• LogD (pH = 7.4): 2.7855296
• Log P: 3.0333636
• 摩尔折射率: 107.3561 cm^3
• 极化性: 35.99366 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 0.72
• LOG S: -2.2
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5