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

• ChemBase编号: 317671
• 分子式: C31H34N6O4
• 平均质量: 554.63946
• 单一同位素质量: 554.2641536
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(Cc1cnccc1)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2)NC(Cc1cccnc1)C
• InChI: InChI=1S/C31H34N6O4/c1-20(15-21-7-6-12-32-17-21)35-23-16-25-28(36-27(38)11-14-40-2)29(31(39)41-3)37(30(25)34-19-23)13-10-22-18-33-26-9-5-4-8-24(22)26/h4-9,12,16-20,33,35H,10-11,13-15H2,1-3H3,(H,36,38)
• InChIKey: FPRMMZGZKPCEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.329424
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.8531117
• LogD (pH = 7.4): 4.1113605
• Log P: 4.1162643
• 摩尔折射率: 160.0329 cm^3
• 极化性: 61.261177 Å^3
• 极化表面积: 123.16 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: 4.56
• LOG S: -7.77
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 11