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

• ChemBase编号: 342130
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(nc(nc1N(Cc1c(nn(c1)CC)C)C)C(C)C)n(nc2)C
• Canonical SMILES: CCn1nc(c(c1)CN(c1nc(nc2c1cnn2C)C(C)C)C)C
• InChI: InChI=1S/C17H25N7/c1-7-24-10-13(12(4)21-24)9-22(5)16-14-8-18-23(6)17(14)20-15(19-16)11(2)3/h8,10-11H,7,9H2,1-6H3
• InChIKey: YWOWZONGQWAUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-6-isopropyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-6-isopropyl-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): 2.9055784
• LogD (pH = 7.4): 2.9791157
• Log P: 2.9801378
• 摩尔折射率: 119.33 cm^3
• 极化性: 35.981167 Å^3
• 极化表面积: 64.66 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: 1.55
• LOG S: -2.91
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5