methyl 5-{[(3,5-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 368999
• 分子式: C28H28F2N4O3
• 平均质量: 506.5437264
• 单一同位素质量: 506.21294722
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1cc(cc(c1)F)F)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C28H28F2N4O3/c1-17(2)16-34-26(28(36)37-3)25(33-24(35)11-18-7-5-4-6-8-18)23-13-22(15-32-27(23)34)31-14-19-9-20(29)12-21(30)10-19/h4-10,12-13,15,17,31H,11,14,16H2,1-3H3,(H,33,35)
• InChIKey: WCXKXNUIIKSBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,5-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,5-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,5-difluorobenzyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.271817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.809554
• LogD (pH = 7.4): 5.8177977
• Log P: 5.8179603
• 摩尔折射率: 140.308 cm^3
• 极化性: 52.071526 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.31
• LOG S: -8.74
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8