methyl 5-{[(2,6-difluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 362256
• 分子式: C28H28F2N4O4
• 平均质量: 522.5431264
• 单一同位素质量: 522.20786184
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1c(F)cccc1F)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1c(F)cccc1F)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H28F2N4O4/c1-37-14-13-34-26(28(36)38-2)25(33-24(35)12-11-18-7-4-3-5-8-18)20-15-19(16-32-27(20)34)31-17-21-22(29)9-6-10-23(21)30/h3-10,15-16,31H,11-14,17H2,1-2H3,(H,33,35)
• InChIKey: FUCGZQMHHNCWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,6-difluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,6-difluorophenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,6-difluorobenzyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.9637685
• LogD (pH = 7.4): 4.9711113
• Log P: 4.97125
• 摩尔折射率: 142.2083 cm^3
• 极化性: 52.792645 Å^3
• 极化表面积: 94.48 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: 2
• Log P: 5.2
• LOG S: -8.33
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10