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

• ChemBase编号: 519759
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCC1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC1CCCCC1
• InChI: InChI=1S/C26H32N4O4/c1-17(31)28-23-22-15-20(29-19-7-5-4-6-8-19)16-27-25(22)30(24(23)26(32)34-3)14-13-18-9-11-21(33-2)12-10-18/h9-12,15-16,19,29H,4-8,13-14H2,1-3H3,(H,28,31)
• InChIKey: KMXKXGNCHXSACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclohexylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclohexylamino)-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(cyclohexylamino)-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): 4.3739195
• LogD (pH = 7.4): 4.3840075
• Log P: 4.384174
• 摩尔折射率: 133.6415 cm^3
• 极化性: 50.38322 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: 5.63
• LOG S: -7.14
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7