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

• ChemBase编号: 398098
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1ccc(cc1)OCC)NC(=O)C)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C)c(n2C)C(=O)OC
• InChI: InChI=1S/C21H24N4O4/c1-5-29-16-8-6-14(7-9-16)11-22-15-10-17-18(24-13(2)26)19(21(27)28-4)25(3)20(17)23-12-15/h6-10,12,22H,5,11H2,1-4H3,(H,24,26)
• InChIKey: ABBSBVUSGHXLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6439226
• LogD (pH = 7.4): 2.6528986
• Log P: 2.65305
• 摩尔折射率: 112.6209 cm^3
• 极化性: 41.986507 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.06
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5