1-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 375416
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N2CCN(CC2)C)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C18H21N7O/c1-23-6-8-25(9-7-23)18(26)13-4-3-5-14(10-13)22-16-15-11-21-24(2)17(15)20-12-19-16/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,22)
• InChIKey: VTNJPUTXRNDVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-{3-[(4-methyl-1-piperazinyl)carbonyl]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.711988
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7471871
• LogD (pH = 7.4): 0.91821575
• Log P: 1.0434308
• 摩尔折射率: 111.6276 cm^3
• 极化性: 37.52504 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.88
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3