methyl 3-acetamido-1-(3-methylbutyl)-5-{[(2,4,6-trimethoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 314575
• 分子式: C26H34N4O6
• 平均质量: 498.57136
• 单一同位素质量: 498.24783483
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c(cc(cc1OC)OC)OC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COc1cc(OC)c(c(c1)OC)CNc1cnc2c(c1)c(NC(=O)C)c(n2CCC(C)C)C(=O)OC
• InChI: InChI=1S/C26H34N4O6/c1-15(2)8-9-30-24(26(32)36-7)23(29-16(3)31)19-10-17(13-28-25(19)30)27-14-20-21(34-5)11-18(33-4)12-22(20)35-6/h10-13,15,27H,8-9,14H2,1-7H3,(H,29,31)
• InChIKey: OQTRDLWEBFGTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(3-methylbutyl)-5-{[(2,4,6-trimethoxyphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(3-methylbutyl)-5-{[(2,4,6-trimethoxyphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-(3-methylbutyl)-5-[(2,4,6-trimethoxybenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467283
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5839014
• LogD (pH = 7.4): 3.5916815
• Log P: 3.5918176
• 摩尔折射率: 139.2209 cm^3
• 极化性: 52.562744 Å^3
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 5.01
• LOG S: -7.09
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 7