6-cyclopentyl-N,1-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 662077
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12c(nc(nc1N(CCN1CCCC1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)CCN1CCCC1
• InChI: InChI=1S/C18H28N6/c1-22(11-12-24-9-5-6-10-24)17-15-13-19-23(2)18(15)21-16(20-17)14-7-3-4-8-14/h13-14H,3-12H2,1-2H3
• InChIKey: KWUSKQRMLKZDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[2-(1-pyrrolidinyl)ethyl]-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): -0.14956036
• LogD (pH = 7.4): 1.5126387
• Log P: 3.107043
• 摩尔折射率: 109.4338 cm^3
• 极化性: 37.17892 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: 1.88
• LOG S: -2.19
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5