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

• ChemBase编号: 445628
• 分子式: C32H34FN5O4
• 平均质量: 571.6418632
• 单一同位素质量: 571.25948281
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC(Cc1ccc(F)cc1)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2)NC(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C32H34FN5O4/c1-20(16-21-8-10-23(33)11-9-21)36-24-17-26-29(37-28(39)13-15-41-2)30(32(40)42-3)38(31(26)35-19-24)14-12-22-18-34-27-7-5-4-6-25(22)27/h4-11,17-20,34,36H,12-16H2,1-3H3,(H,37,39)
• InChIKey: KCUJCKNWUYWCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(4-fluorophenyl)propan-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-{[1-(4-fluorophenyl)propan-2-yl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[2-(4-fluorophenyl)-1-methylethyl]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: 11.329423
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.4665565
• LogD (pH = 7.4): 5.476462
• Log P: 5.476639
• 摩尔折射率: 162.4062 cm^3
• 极化性: 61.809597 Å^3
• 极化表面积: 110.27 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: 6
• 质子供体: 3
• Log P: 6.2
• LOG S: -8.8
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 11