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

• ChemBase编号: 629186
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12c(nc(nc1N(CCCc1n(ccn1)C)C)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N(CCCc2nccn2C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H25N7/c1-12(2)15-20-16(13-11-19-24(5)17(13)21-15)23(4)9-6-7-14-18-8-10-22(14)3/h8,10-12H,6-7,9H2,1-5H3
• InChIKey: HZAJTFXALMGEHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N,1-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-N,1-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)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): 1.7210007
• LogD (pH = 7.4): 2.598622
• Log P: 2.7980254
• 摩尔折射率: 107.7194 cm^3
• 极化性: 35.993683 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6