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

• ChemBase编号: 412085
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCCCC1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C18H24N4O3/c1-11(23)20-15-14-9-13(21-12-7-5-4-6-8-12)10-19-17(14)22(2)16(15)18(24)25-3/h9-10,12,21H,4-8H2,1-3H3,(H,20,23)
• InChIKey: JPQHDCDJIKYPHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5176044
• LogD (pH = 7.4): 2.5285337
• Log P: 2.5287106
• 摩尔折射率: 97.8107 cm^3
• 极化性: 36.51867 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.61
• LOG S: -5.46
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4