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

• ChemBase编号: 392022
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC1CCCCCC1
• InChI: InChI=1S/C27H34N4O4/c1-18(32)29-24-23-16-21(30-20-8-6-4-5-7-9-20)17-28-26(23)31(25(24)27(33)35-3)15-14-19-10-12-22(34-2)13-11-19/h10-13,16-17,20,30H,4-9,14-15H2,1-3H3,(H,29,32)
• InChIKey: KQTFLJMLLHAQDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.818488
• LogD (pH = 7.4): 4.828576
• Log P: 4.8287425
• 摩尔折射率: 138.2425 cm^3
• 极化性: 52.223392 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: 6.19
• LOG S: -7.41
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7