methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 420812
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1ccc(cc1)OCC)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)CCc1ccccc1)c(n2C)C(=O)OC
• InChI: InChI=1S/C28H30N4O4/c1-4-36-22-13-10-20(11-14-22)17-29-21-16-23-25(26(28(34)35-3)32(2)27(23)30-18-21)31-24(33)15-12-19-8-6-5-7-9-19/h5-11,13-14,16,18,29H,4,12,15,17H2,1-3H3,(H,31,33)
• InChIKey: PXHQTEWMYJHJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-ethoxybenzyl)amino]-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.379018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.922836
• LogD (pH = 7.4): 4.931799
• Log P: 4.931958
• 摩尔折射率: 141.9438 cm^3
• 极化性: 53.411224 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.57
• LOG S: -8.33
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8