methyl 3-acetamido-1-ethyl-5-[(2-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 320877
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCC(C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCC(C)C
• InChI: InChI=1S/C17H24N4O3/c1-6-21-15(17(23)24-5)14(20-11(4)22)13-7-12(9-19-16(13)21)18-8-10(2)3/h7,9-10,18H,6,8H2,1-5H3,(H,20,22)
• InChIKey: NZEPNBRJMIUSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-5-[(2-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-ethyl-5-[(2-methylpropyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-5-(isobutylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3183331
• LogD (pH = 7.4): 2.3303595
• Log P: 2.3305511
• 摩尔折射率: 95.2893 cm^3
• 极化性: 35.403538 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: 3.57
• LOG S: -5.16
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4