N,1,3-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 636085
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c12c(n(nc1C)C)ncnc2N(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CN(c1ncnc2c1c(C)nn2C)C)C
• InChI: InChI=1S/C17H28N6/c1-12(2)8-23-7-6-14(10-23)9-21(4)16-15-13(3)20-22(5)17(15)19-11-18-16/h11-12,14H,6-10H2,1-5H3
• InChIKey: QGDXBVVRBSJFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N,1,3-trimethyl-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): -2.0805807
• LogD (pH = 7.4): -0.58533216
• Log P: 2.0265052
• 摩尔折射率: 106.5531 cm^3
• 极化性: 36.066193 Å^3
• 极化表面积: 50.08 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: 2.41
• LOG S: -2.56
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5