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

• ChemBase编号: 362222
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(cc1)OCC)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)OCC)NC(=O)CC(C)C
• InChI: InChI=1S/C26H34N4O5/c1-6-35-20-9-7-18(8-10-20)15-27-19-14-21-23(29-22(31)13-17(2)3)24(26(32)34-5)30(11-12-33-4)25(21)28-16-19/h7-10,14,16-17,27H,6,11-13,15H2,1-5H3,(H,29,31)
• InChIKey: OKFMNKNFHQPFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-ethoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-ethoxybenzyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0301166
• LogD (pH = 7.4): 4.0380516
• Log P: 4.038198
• 摩尔折射率: 137.4409 cm^3
• 极化性: 51.885086 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 4.72
• LOG S: -6.99
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 8