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

• ChemBase编号: 526104
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC1CCC1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC1CCC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N5O4/c1-35-13-11-23(33)31-24-21-14-19(30-18-6-5-7-18)16-29-26(21)32(25(24)27(34)36-2)12-10-17-15-28-22-9-4-3-8-20(17)22/h3-4,8-9,14-16,18,28,30H,5-7,10-13H2,1-2H3,(H,31,33)
• InChIKey: HGOINQMWEVZFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclobutylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclobutylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclobutylamino)-1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329423
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8041148
• LogD (pH = 7.4): 3.8141816
• Log P: 3.8143609
• 摩尔折射率: 140.2156 cm^3
• 极化性: 53.754185 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.56
• LOG S: -7.24
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 9