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

• ChemBase编号: 657483
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(n(nc2)C)ncnc1Nc1cc(C(=O)N2CCN(CC2)CC)ccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cccc(c1)Nc1ncnc2c1cnn2C
• InChI: InChI=1S/C19H23N7O/c1-3-25-7-9-26(10-8-25)19(27)14-5-4-6-15(11-14)23-17-16-12-22-24(2)18(16)21-13-20-17/h4-6,11-13H,3,7-10H2,1-2H3,(H,20,21,23)
• InChIKey: YJMBAEUMTBSSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(4-ethylpiperazine-1-carbonyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{3-[(4-ethyl-1-piperazinyl)carbonyl]phenyl}-1-methyl-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): -0.6460461
• LogD (pH = 7.4): 1.1957244
• Log P: 1.4002388
• 摩尔折射率: 116.3762 cm^3
• 极化性: 39.36455 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.35
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3