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

• ChemBase编号: 506525
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: c12c(nc(nc1N(CCC(N1CCCC1)C)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CC(N1CCCC1)CCN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C19H32N6/c1-14(25-10-7-8-11-25)9-12-23(5)16-15-13-20-24(6)17(15)22-18(21-16)19(2,3)4/h13-14H,7-12H2,1-6H3
• InChIKey: JZCBUPAWEBASFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N,1-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N,1-dimethyl-N-[3-(pyrrolidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N,1-dimethyl-N-[3-(1-pyrrolidinyl)butyl]-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): 0.26812896
• LogD (pH = 7.4): 1.497109
• Log P: 3.8104632
• 摩尔折射率: 115.8192 cm^3
• 极化性: 39.75319 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.66
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6