methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 434708
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c(n(nc1)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1cnn(c1C)C
• InChI: InChI=1S/C26H30N6O4/c1-16-19(14-29-31(16)3)13-27-20-12-22-23(30-17(2)33)24(26(34)36-5)32(25(22)28-15-20)11-10-18-6-8-21(35-4)9-7-18/h6-9,12,14-15,27H,10-11,13H2,1-5H3,(H,30,33)
• InChIKey: JSNWGQCITKBEAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9284787
• LogD (pH = 7.4): 2.9366565
• Log P: 2.9367976
• 摩尔折射率: 151.293 cm^3
• 极化性: 51.840385 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.38
• LOG S: -7.34
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 8