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

• ChemBase编号: 577542
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(OC)ccc1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1cccc(c1)OC)cn2)C
• InChI: InChI=1S/C26H26N4O5/c1-30-23(26(32)35-4)22(29-25(31)17-8-10-19(33-2)11-9-17)21-13-18(15-28-24(21)30)27-14-16-6-5-7-20(12-16)34-3/h5-13,15,27H,14H2,1-4H3,(H,29,31)
• InChIKey: CHGSYEIPSSHGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-methoxybenzamido)-5-{[(3-methoxyphenyl)methyl]amino}-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(4-methoxybenzamido)-5-{[(3-methoxyphenyl)methyl]amino}-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(4-methoxybenzoyl)amino]-5-[(3-methoxybenzyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.780758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9837024
• LogD (pH = 7.4): 3.9926298
• Log P: 3.9927452
• 摩尔折射率: 135.006 cm^3
• 极化性: 50.387085 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.72
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6