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

• ChemBase编号: 566205
• 分子式: C27H32N6O3
• 平均质量: 488.58138
• 单一同位素质量: 488.25358891
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1c(n(nc1)C)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1cnn(c1C)C
• InChI: InChI=1S/C27H32N6O3/c1-17(2)16-33-25(27(35)36-5)24(31-23(34)11-19-9-7-6-8-10-19)22-12-21(15-29-26(22)33)28-13-20-14-30-32(4)18(20)3/h6-10,12,14-15,17,28H,11,13,16H2,1-5H3,(H,31,34)
• InChIKey: GLOFTFLSMYPIBE-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}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.151656
• LogD (pH = 7.4): 4.1598163
• Log P: 4.1599774
• 摩尔折射率: 153.9283 cm^3
• 极化性: 53.06772 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 4.36
• LOG S: -8.09
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8