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

• ChemBase编号: 356812
• 分子式: C15H17ClN6
• 平均质量: 316.78868
• 单一同位素质量: 316.12032225
• SMILES: c12c(nc(nc1N(Cc1c(nccc1)Cl)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2cccnc2Cl)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H17ClN6/c1-4-12-19-14(11-8-18-22(3)15(11)20-12)21(2)9-10-6-5-7-17-13(10)16/h5-8H,4,9H2,1-3H3
• InChIKey: FDMJFRCNTLSVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-6-ethyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-6-ethyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-6-ethyl-N,1-dimethyl-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): 3.0679877
• LogD (pH = 7.4): 3.1725469
• Log P: 3.1740582
• 摩尔折射率: 100.2212 cm^3
• 极化性: 33.012012 Å^3
• 极化表面积: 59.73 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: 1.44
• LOG S: -2.74
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4