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

• ChemBase编号: 543097
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c(OC)cccc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c2ncc(cc2c(c1C(=O)OC)NC(=O)C)NCc1ccccc1OC
• InChI: InChI=1S/C28H30N4O5/c1-18(33)31-25-23-15-21(29-16-20-7-5-6-8-24(20)36-3)17-30-27(23)32(26(25)28(34)37-4)14-13-19-9-11-22(35-2)12-10-19/h5-12,15,17,29H,13-14,16H2,1-4H3,(H,31,33)
• InChIKey: XKKGZZZVSLCLHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467029
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.143564
• LogD (pH = 7.4): 4.151566
• Log P: 4.151705
• 摩尔折射率: 143.7031 cm^3
• 极化性: 54.013836 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: 4.96
• LOG S: -7.25
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8