6-tert-butyl-1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 600678
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12nc(nc(c1cnn2C)NCCc1nc2c(c(n1)C)CCC2)C(C)(C)C
• Canonical SMILES: Cc1nc(CCNc2nc(nc3c2cnn3C)C(C)(C)C)nc2c1CCC2
• InChI: InChI=1S/C20H27N7/c1-12-13-7-6-8-15(13)24-16(23-12)9-10-21-17-14-11-22-27(5)18(14)26-19(25-17)20(2,3)4/h11H,6-10H2,1-5H3,(H,21,25,26)
• InChIKey: WQEOAMVMYUYYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-1-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.020987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.842073
• LogD (pH = 7.4): 3.8463972
• Log P: 3.8464525
• 摩尔折射率: 119.276 cm^3
• 极化性: 40.191616 Å^3
• 极化表面积: 81.41 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: 2.85
• LOG S: -5.66
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5