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

• ChemBase编号: 605151
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12c(nc(nc1N(CCCn1nc(cc1C)C)C)C)n(nc2)C
• Canonical SMILES: Cc1nc(N(CCCn2nc(cc2C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7/c1-11-9-12(2)23(20-11)8-6-7-21(4)15-14-10-17-22(5)16(14)19-13(3)18-15/h9-10H,6-8H2,1-5H3
• InChIKey: HTWMWAXGPOEUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.575694
• LogD (pH = 7.4): 1.7406371
• Log P: 1.7431893
• 摩尔折射率: 114.8715 cm^3
• 极化性: 34.067257 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.37
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5