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

• ChemBase编号: 464611
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1cc(n[nH]1)c1ccccc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2[nH]nc(c2)c2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-4-8-18-22-19(16-12-21-27(3)20(16)23-18)26(2)13-15-11-17(25-24-15)14-9-6-5-7-10-14/h5-7,9-12H,4,8,13H2,1-3H3,(H,24,25)
• InChIKey: YUMONOYCVVACNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.115756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.101161
• LogD (pH = 7.4): 4.1959577
• Log P: 4.1973114
• 摩尔折射率: 119.4421 cm^3
• 极化性: 41.58578 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 2.8
• LOG S: -4.98
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6