methyl 5-(cyclohexylamino)-3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 816834
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1c[nH]c3c1cccc3)ncc(c2)NC1CCCCC1
• InChI: InChI=1S/C27H31N5O3/c1-17(33)30-24-22-14-20(31-19-8-4-3-5-9-19)16-29-26(22)32(25(24)27(34)35-2)13-12-18-15-28-23-11-7-6-10-21(18)23/h6-7,10-11,14-16,19,28,31H,3-5,8-9,12-13H2,1-2H3,(H,30,33)
• InChIKey: NUPNMVRPZBURSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467032
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.630353
• LogD (pH = 7.4): 4.6404405
• Log P: 4.640607
• 摩尔折射率: 138.2648 cm^3
• 极化性: 53.0664 Å^3
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.7
• LOG S: -7.76
• 极化表面积: 101.04 Å^2
• 可自由旋转的化学键: 7