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

• ChemBase编号: 441994
• 分子式: C29H32N4O6
• 平均质量: 532.58758
• 单一同位素质量: 532.23218476
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1c(cc(cc1)OC)OC)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1OC)OC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O6/c1-36-13-12-33-27(29(35)39-4)26(32-25(34)14-19-8-6-5-7-9-19)23-15-21(18-31-28(23)33)30-17-20-10-11-22(37-2)16-24(20)38-3/h5-11,15-16,18,30H,12-14,17H2,1-4H3,(H,32,34)
• InChIKey: NECOJMFXRGBVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,4-dimethoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,4-dimethoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,4-dimethoxybenzyl)amino]-1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270279
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.9181318
• LogD (pH = 7.4): 3.92578
• Log P: 3.925935
• 摩尔折射率: 150.1009 cm^3
• 极化性: 56.6318 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.36
• LOG S: -7.13
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 9