4-[4-(dimethylamino)phenyl]-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 426348
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12c(cnn1C1CCN(CC1)C)C(CC(=O)N2)c1ccc(N(C)C)cc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H27N5O/c1-23(2)15-6-4-14(5-7-15)17-12-19(26)22-20-18(17)13-21-25(20)16-8-10-24(3)11-9-16/h4-7,13,16-17H,8-12H2,1-3H3,(H,22,26)
• InChIKey: SEJLOOUJFGKESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)phenyl]-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-(dimethylamino)phenyl]-1-(1-methylpiperidin-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-(dimethylamino)phenyl]-1-(1-methylpiperidin-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.237284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5164984
• LogD (pH = 7.4): 0.2876183
• Log P: 1.589443
• 摩尔折射率: 116.8659 cm^3
• 极化性: 39.308372 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3