2-(4-methyl-2-phenyl-1H-imidazol-1-yl)-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide

• ChemBase编号: 689078
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(c(nn1C)NC(=O)Cn1c(nc(c1)C)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)n(C)nc2NC(=O)Cn1cc(nc1c1ccccc1)C
• InChI: InChI=1S/C21H22N6O/c1-13-10-14(2)22-21-18(13)19(25-26(21)4)24-17(28)12-27-11-15(3)23-20(27)16-8-6-5-7-9-16/h5-11H,12H2,1-4H3,(H,24,25,28)
• InChIKey: XYTVBTAKFSZNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-phenyl-1H-imidazol-1-yl)-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(4-methyl-2-phenylimidazol-1-yl)-N-{1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}acetamide
• 别名: 2-(4-methyl-2-phenyl-1H-imidazol-1-yl)-N-(1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.114399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.435095
• LogD (pH = 7.4): 2.9678957
• Log P: 2.982654
• 摩尔折射率: 130.9375 cm^3
• 极化性: 41.693214 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 3.53
• LOG S: -4.95
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4