N,1,6-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 666092
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c12c(nc(nc1N(CC1CN(CC(C)C)CC1)C)C)n(nc2)C
• Canonical SMILES: CC(CN1CCC(C1)CN(c1nc(C)nc2c1cnn2C)C)C
• InChI: InChI=1S/C17H28N6/c1-12(2)9-23-7-6-14(11-23)10-21(4)16-15-8-18-22(5)17(15)20-13(3)19-16/h8,12,14H,6-7,9-11H2,1-5H3
• InChIKey: JWYJVZJVWQJTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,6-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,1,6-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): -1.2172546
• LogD (pH = 7.4): -0.13009787
• Log P: 2.4868464
• 摩尔折射率: 106.586 cm^3
• 极化性: 36.067352 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: 1.51
• LOG S: -1.79
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5