methyl 5-{[(2,6-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 472887
• 分子式: C30H29F2N5O4
• 平均质量: 561.5791664
• 单一同位素质量: 561.21876087
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1c(F)cccc1F)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NCc3c(F)cccc3F)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H29F2N5O4/c1-40-13-11-26(38)36-27-21-14-19(33-17-22-23(31)7-5-8-24(22)32)16-35-29(21)37(28(27)30(39)41-2)12-10-18-15-34-25-9-4-3-6-20(18)25/h3-9,14-16,33-34H,10-13,17H2,1-2H3,(H,36,38)
• InChIKey: LHMPWEACHVCQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,6-difluorophenyl)methyl]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-{[(2,6-difluorophenyl)methyl]amino}-1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,6-difluorobenzyl)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: 11.329418
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.9063106
• LogD (pH = 7.4): 4.9139566
• Log P: 4.9141045
• 摩尔折射率: 153.4488 cm^3
• 极化性: 57.882626 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 5.38
• LOG S: -8.55
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 10