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

• ChemBase编号: 441899
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(ccc(c1)OC)F)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)CNc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(n2C)C(=O)OC)F
• InChI: InChI=1S/C27H27FN4O4/c1-32-25(27(34)36-3)24(31-23(33)12-9-17-7-5-4-6-8-17)21-14-19(16-30-26(21)32)29-15-18-13-20(35-2)10-11-22(18)28/h4-8,10-11,13-14,16,29H,9,12,15H2,1-3H3,(H,31,33)
• InChIKey: XAXPQJZTOQDKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.709084
• LogD (pH = 7.4): 4.717697
• Log P: 4.7178526
• 摩尔折射率: 137.4116 cm^3
• 极化性: 51.239243 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.33
• LOG S: -7.91
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8