N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 782072
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(nc(nc1N(CCn1nc(cc1C)C)C)C(C)C)n(nc2)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN(c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C17H25N7/c1-11(2)15-19-16(14-10-18-23(6)17(14)20-15)22(5)7-8-24-13(4)9-12(3)21-24/h9-11H,7-8H2,1-6H3
• InChIKey: SCZXRNYGGQAGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6-isopropyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 2.8526819
• LogD (pH = 7.4): 2.8557265
• Log P: 2.8557653
• 摩尔折射率: 119.2075 cm^3
• 极化性: 35.906754 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: 1.59
• LOG S: -2.95
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5