methyl 5-(benzylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 351772
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1ccccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCc1ccccc1
• InChI: InChI=1S/C27H28N4O4/c1-18(32)30-24-23-15-21(28-16-20-7-5-4-6-8-20)17-29-26(23)31(25(24)27(33)35-3)14-13-19-9-11-22(34-2)12-10-19/h4-12,15,17,28H,13-14,16H2,1-3H3,(H,30,32)
• InChIKey: XTLXPSVFOBUCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(benzylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(benzylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(benzylamino)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.46703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.3009505
• LogD (pH = 7.4): 4.3092337
• Log P: 4.3093762
• 摩尔折射率: 137.2399 cm^3
• 极化性: 51.492443 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.04
• LOG S: -7.25
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8