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

• ChemBase编号: 431891
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(c(OC)ccc1)OC)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C28H30N4O5/c1-32-25(28(34)37-4)24(31-23(33)14-13-18-9-6-5-7-10-18)21-15-20(17-30-27(21)32)29-16-19-11-8-12-22(35-2)26(19)36-3/h5-12,15,17,29H,13-14,16H2,1-4H3,(H,31,33)
• InChIKey: CTRUHBHYMSQILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,3-dimethoxybenzyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.408676
• LogD (pH = 7.4): 4.4173236
• Log P: 4.417479
• 摩尔折射率: 143.6584 cm^3
• 极化性: 54.09251 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 4.78
• LOG S: -7.53
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8