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

• ChemBase编号: 849936
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c12c(nc(nc1N(CCCn1nc(cc1C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCCn2nc(cc2C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H27N7/c1-6-8-16-20-17(15-12-19-24(5)18(15)21-16)23(4)9-7-10-25-14(3)11-13(2)22-25/h11-12H,6-10H2,1-5H3
• InChIKey: VZWMPAIWAZHDHM-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-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,1-dimethyl-6-propyl-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): 2.7010257
• LogD (pH = 7.4): 2.810812
• Log P: 2.8123984
• 摩尔折射率: 124.0994 cm^3
• 极化性: 37.74773 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -5.36
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 7