4-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 734626
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(NC(=O)CC1c1cc(c(cc1C)C)CN1CCN(CC1)C)n[nH]c2
• Canonical SMILES: CN1CCN(CC1)Cc1cc(c(cc1C)C)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C20H27N5O/c1-13-8-14(2)16(9-15(13)12-25-6-4-24(3)5-7-25)17-10-19(26)22-20-18(17)11-21-23-20/h8-9,11,17H,4-7,10,12H2,1-3H3,(H2,21,22,23,26)
• InChIKey: QZPVGESJWPCODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20370232
• LogD (pH = 7.4): 1.5528551
• Log P: 2.6514425
• 摩尔折射率: 107.5056 cm^3
• 极化性: 39.618702 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3