4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-phenylpiperazin-2-one

• ChemBase编号: 349125
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(N3CC(=O)N(CC3)c3ccccc3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCN(C(=O)C2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H22N6O/c1-3-7-16-21-18-15(12-20-23(18)2)19(22-16)24-10-11-25(17(26)13-24)14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3
• InChIKey: QVNYOIHXLSBOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-1-phenylpiperazin-2-one
• 别名: 4-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.343276
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8441894
• LogD (pH = 7.4): 2.9249918
• Log P: 2.9261265
• 摩尔折射率: 112.0092 cm^3
• 极化性: 37.964443 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.49
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4