methyl 3-(2-methoxyacetamido)-1-methyl-5-({[3-(2-methylphenyl)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 449174
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(c2c(C)cccc2)ccc1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cccc(c3)c3ccccc3C)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C27H28N4O4/c1-17-8-5-6-11-21(17)19-10-7-9-18(12-19)14-28-20-13-22-24(30-23(32)16-34-3)25(27(33)35-4)31(2)26(22)29-15-20/h5-13,15,28H,14,16H2,1-4H3,(H,30,32)
• InChIKey: HQBMQHBQOWEKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-methyl-5-({[3-(2-methylphenyl)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-methyl-5-({[3-(2-methylphenyl)phenyl]methyl}amino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-methyl-5-{[(2'-methyl-3-biphenylyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.762453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.431356
• LogD (pH = 7.4): 4.4401436
• Log P: 4.4404383
• 摩尔折射率: 138.0399 cm^3
• 极化性: 52.86141 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.77
• LOG S: -7.58
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7