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

• ChemBase编号: 477338
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(ccc1)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1cccc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12-6-5-7-14(8-12)10-21-15-9-16-17(23-13(2)25)18(20(26)27-4)24(3)19(16)22-11-15/h5-9,11,21H,10H2,1-4H3,(H,23,25)
• InChIKey: AWEPXLKGQGBGDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.958208
• LogD (pH = 7.4): 2.967183
• Log P: 2.9673345
• 摩尔折射率: 106.4503 cm^3
• 极化性: 39.383667 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -6.14
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5