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

• ChemBase编号: 467502
• 分子式: C31H36N4O6
• 平均质量: 560.64074
• 单一同位素质量: 560.26348489
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1cc(c(c(c1)OC)OC)OC)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C31H36N4O6/c1-19(2)18-35-28(31(37)41-6)27(34-26(36)14-20-10-8-7-9-11-20)23-15-22(17-33-30(23)35)32-16-21-12-24(38-3)29(40-5)25(13-21)39-4/h7-13,15,17,19,32H,14,16,18H2,1-6H3,(H,34,36)
• InChIKey: NXLOJCAQGWFOGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-{[(3,4,5-trimethoxyphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-3-[(phenylacetyl)amino]-5-[(3,4,5-trimethoxybenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271817
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 5.051135
• LogD (pH = 7.4): 5.05938
• Log P: 5.059542
• 摩尔折射率: 159.2648 cm^3
• 极化性: 60.296925 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 5.32
• LOG S: -7.98
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8