methyl 3-acetamido-1-methyl-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 491190
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CC(C)C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC(CC(C)C)C
• InChI: InChI=1S/C18H26N4O3/c1-10(2)7-11(3)20-13-8-14-15(21-12(4)23)16(18(24)25-6)22(5)17(14)19-9-13/h8-11,20H,7H2,1-6H3,(H,21,23)
• InChIKey: HWVBPRUMZSJXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-methyl-5-[(4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-methyl-5-[(4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1,3-dimethylbutyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7454073
• LogD (pH = 7.4): 2.7567508
• Log P: 2.7569332
• 摩尔折射率: 99.6375 cm^3
• 极化性: 37.24155 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.42
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5