1,3-dimethyl-4-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-2-one

• ChemBase编号: 655261
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c12c(c(C(=O)N3C(C(=O)N(CC3)C)C)cc(n2)C)cnn1C(C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1cc(C)nc2c1cnn2C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-10(2)22-15-14(9-18-22)13(8-11(3)19-15)17(24)21-7-6-20(5)16(23)12(21)4/h8-10,12H,6-7H2,1-5H3
• InChIKey: WUGQKZGNZVCART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazin-2-one
• IUPAC传统名: 4-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}-1,3-dimethylpiperazin-2-one
• 别名: 4-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.664223
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2881396
• LogD (pH = 7.4): 0.28815094
• Log P: 0.2881511
• 摩尔折射率: 101.9406 cm^3
• 极化性: 34.67828 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.72
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2