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

• ChemBase编号: 536685
• 分子式: C26H34N4O6
• 平均质量: 498.57136
• 单一同位素质量: 498.24783483
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1c(cc(cc1)OC)OC)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1OC)OC)NC(=O)CC(C)C
• InChI: InChI=1S/C26H34N4O6/c1-16(2)11-22(31)29-23-20-12-18(27-14-17-7-8-19(34-4)13-21(17)35-5)15-28-25(20)30(9-10-33-3)24(23)26(32)36-6/h7-8,12-13,15-16,27H,9-11,14H2,1-6H3,(H,29,31)
• InChIKey: FTKMTTVJRAWBCC-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-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,4-dimethoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,4-dimethoxybenzyl)amino]-1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375789
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5159106
• LogD (pH = 7.4): 3.5235758
• Log P: 3.5237188
• 摩尔折射率: 139.1555 cm^3
• 极化性: 52.578197 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: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.28
• LOG S: -6.34
• 极化表面积: 112.94 Å^2
• 可自由旋转的化学键: 8