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

• ChemBase编号: 851574
• 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(COC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(COC)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N5O5/c1-17(16-36-3)30-19-13-21-24(31-23(33)10-12-35-2)25(27(34)37-4)32(26(21)29-15-19)11-9-18-14-28-22-8-6-5-7-20(18)22/h5-8,13-15,17,28,30H,9-12,16H2,1-4H3,(H,31,33)
• InChIKey: YFYVSLOEQLRWNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.329416
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.2661932
• LogD (pH = 7.4): 3.2736814
• Log P: 3.273827
• 摩尔折射率: 143.8657 cm^3
• 极化性: 55.176956 Å^3
• 极化表面积: 119.5 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: 3
• Log P: 3.82
• LOG S: -6.78
• 极化表面积: 119.5 Å^2
• 可自由旋转的化学键: 10