methyl 5-[(4-hydroxybutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 844792
• 分子式: C27H33N5O5
• 平均质量: 507.58142
• 单一同位素质量: 507.24816918
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(CCO)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CCO)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N5O5/c1-17(9-12-33)30-19-14-21-24(31-23(34)10-13-36-2)25(27(35)37-3)32(26(21)29-16-19)11-8-18-15-28-22-7-5-4-6-20(18)22/h4-7,14-17,28,30,33H,8-13H2,1-3H3,(H,31,34)
• InChIKey: DDRGAFQEFGGGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-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 5-[(4-hydroxybutan-2-yl)amino]-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-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: 11.329412
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.6802962
• LogD (pH = 7.4): 2.6904795
• Log P: 2.6906602
• 摩尔折射率: 143.9799 cm^3
• 极化性: 55.104702 Å^3
• 极化表面积: 130.5 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 3.56
• LOG S: -6.45
• 极化表面积: 130.5 Å^2
• 可自由旋转的化学键: 11