6-tert-butyl-N,1-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 706944
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(nc(nc1N(Cc1cc3c(CN(C3)C)cc1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C21H28N6/c1-21(2,3)20-23-18(17-10-22-27(6)19(17)24-20)26(5)11-14-7-8-15-12-25(4)13-16(15)9-14/h7-10H,11-13H2,1-6H3
• InChIKey: MGPXHPTVJCUMOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N,1-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N,1-dimethyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N,1-dimethyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-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): 2.1170387
• LogD (pH = 7.4): 3.8818867
• Log P: 4.3663816
• 摩尔折射率: 122.6848 cm^3
• 极化性: 41.97706 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.22
• LOG S: -2.75
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4