methyl 5-(benzylamino)-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 408234
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1ccccc1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1ccccc1
• InChI: InChI=1S/C22H20N4O4/c1-26-19(22(28)29-2)18(25-21(27)17-9-6-10-30-17)16-11-15(13-24-20(16)26)23-12-14-7-4-3-5-8-14/h3-11,13,23H,12H2,1-2H3,(H,25,27)
• InChIKey: WOTUHPFATLJHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(benzylamino)-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(benzylamino)-3-(furan-2-amido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(benzylamino)-3-(2-furoylamino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3593178
• LogD (pH = 7.4): 3.3681905
• Log P: 3.3683343
• 摩尔折射率: 114.4705 cm^3
• 极化性: 42.231804 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 3.69
• LOG S: -6.2
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6