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

• ChemBase编号: 489006
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(cc1)OC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CC)C(=O)OC
• InChI: InChI=1S/C24H28N4O5/c1-4-28-21(24(30)32-3)20(27-23(29)16-9-10-33-14-16)19-11-17(13-26-22(19)28)25-12-15-5-7-18(31-2)8-6-15/h5-8,11,13,16,25H,4,9-10,12,14H2,1-3H3,(H,27,29)
• InChIKey: RSKFUEJWTLADJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247636
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.776873
• LogD (pH = 7.4): 2.7852273
• Log P: 2.7853944
• 摩尔折射率: 126.6166 cm^3
• 极化性: 47.4866 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.74
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6