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

• ChemBase编号: 417714
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1CCCCCC1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NC1CCCCCC1
• InChI: InChI=1S/C20H28N4O3/c1-4-24-18(20(26)27-3)17(22-13(2)25)16-11-15(12-21-19(16)24)23-14-9-7-5-6-8-10-14/h11-12,14,23H,4-10H2,1-3H3,(H,22,25)
• InChIKey: LSSOHVFCHUPKCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.319703
• LogD (pH = 7.4): 3.3299193
• Log P: 3.3300872
• 摩尔折射率: 107.1603 cm^3
• 极化性: 40.194553 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.0
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4