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

• ChemBase编号: 346806
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1cc(c(cc1)OC)O)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H24N4O5/c1-5-25-19(21(28)30-4)18(24-12(2)26)15-9-14(11-23-20(15)25)22-10-13-6-7-17(29-3)16(27)8-13/h6-9,11,22,27H,5,10H2,1-4H3,(H,24,26)
• InChIKey: YHVXATSQFJXNNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.840989
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3409436
• LogD (pH = 7.4): 2.3478177
• Log P: 2.3494847
• 摩尔折射率: 114.6018 cm^3
• 极化性: 42.61421 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.74
• LOG S: -5.48
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 5