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

• ChemBase编号: 335624
• 分子式: C29H31FN4O4
• 平均质量: 518.5792432
• 单一同位素质量: 518.23293371
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NCc1c(ccc(c1)OC)F)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)CNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)F
• InChI: InChI=1S/C29H31FN4O4/c1-18(2)17-34-27(29(36)38-4)26(33-25(35)12-19-8-6-5-7-9-19)23-14-21(16-32-28(23)34)31-15-20-13-22(37-3)10-11-24(20)30/h5-11,13-14,16,18,31H,12,15,17H2,1-4H3,(H,33,35)
• InChIKey: NOZVKJQFBKNGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-fluoro-5-methoxybenzyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.5094857
• LogD (pH = 7.4): 5.5174284
• Log P: 5.5175867
• 摩尔折射率: 146.5548 cm^3
• 极化性: 54.913624 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.22
• LOG S: -7.97
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8