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

• ChemBase编号: 848870
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c12c(nc(nc1N(CCN1CCCC1)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(CCN2CCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H22N6/c1-11-16-13(12-10-15-19(3)14(12)17-11)18(2)8-9-20-6-4-5-7-20/h10H,4-9H2,1-3H3
• InChIKey: JDANLJGFKQWPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,6-trimethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,6-trimethyl-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): -1.7224811
• LogD (pH = 7.4): -0.04862116
• Log P: 1.5513676
• 摩尔折射率: 92.8326 cm^3
• 极化性: 30.540434 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: 0.38
• LOG S: -0.52
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4