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

• ChemBase编号: 324331
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCCC(C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C18H26N4O3/c1-6-22-16(18(24)25-5)15(21-12(4)23)14-9-13(10-20-17(14)22)19-8-7-11(2)3/h9-11,19H,6-8H2,1-5H3,(H,21,23)
• InChIKey: QATBWRMAUVRLLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.684574
• LogD (pH = 7.4): 2.6969695
• Log P: 2.6971662
• 摩尔折射率: 99.9673 cm^3
• 极化性: 37.241463 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.53
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5