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

• ChemBase编号: 489963
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCCC1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC1CCCC1
• InChI: InChI=1S/C17H22N4O3/c1-10(22)19-14-13-8-12(20-11-6-4-5-7-11)9-18-16(13)21(2)15(14)17(23)24-3/h8-9,11,20H,4-7H2,1-3H3,(H,19,22)
• InChIKey: JMHGWHIPXYTAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclopentylamino)-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclopentylamino)-3-acetamido-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-(cyclopentylamino)-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): 2.0730357
• LogD (pH = 7.4): 2.0839648
• Log P: 2.084142
• 摩尔折射率: 93.2097 cm^3
• 极化性: 34.681873 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: 3.05
• LOG S: -5.14
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4