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

• ChemBase编号: 637630
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(CC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CC)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N5O4/c1-5-17(2)30-19-14-21-24(31-23(33)11-13-35-3)25(27(34)36-4)32(26(21)29-16-19)12-10-18-15-28-22-9-7-6-8-20(18)22/h6-9,14-17,28,30H,5,10-13H2,1-4H3,(H,31,33)
• InChIKey: YGMQABYQZHAORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(sec-butylamino)-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: 11.329424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.189428
• LogD (pH = 7.4): 4.199948
• Log P: 4.200133
• 摩尔折射率: 142.0948 cm^3
• 极化性: 54.48335 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 5.02
• LOG S: -7.23
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 9