6-methyl-N-(3-methyl-4-pentanamidophenyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 794889
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c12c(c(C(=O)Nc3cc(c(NC(=O)CCCC)cc3)C)cc(n2)C)cnn1C(C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1cc(C)nc2c1cnn2C(C)C
• InChI: InChI=1S/C23H29N5O2/c1-6-7-8-21(29)27-20-10-9-17(11-15(20)4)26-23(30)18-12-16(5)25-22-19(18)13-24-28(22)14(2)3/h9-14H,6-8H2,1-5H3,(H,26,30)(H,27,29)
• InChIKey: NSUOJNQJABKARO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(3-methyl-4-pentanamidophenyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: 1-isopropyl-6-methyl-N-(3-methyl-4-pentanamidophenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: 1-isopropyl-6-methyl-N-[3-methyl-4-(pentanoylamino)phenyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.881314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.907205
• LogD (pH = 7.4): 3.9072149
• Log P: 3.9072163
• 摩尔折射率: 132.1103 cm^3
• 极化性: 45.075203 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.46
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7