methyl 5-{[1-(2-fluorophenyl)propan-2-yl]amino}-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 484604
• 分子式: C24H23FN4O4
• 平均质量: 450.4622232
• 单一同位素质量: 450.17033346
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(Cc1c(F)cccc1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC(Cc1ccccc1F)C
• InChI: InChI=1S/C24H23FN4O4/c1-14(11-15-7-4-5-8-18(15)25)27-16-12-17-20(28-23(30)19-9-6-10-33-19)21(24(31)32-3)29(2)22(17)26-13-16/h4-10,12-14,27H,11H2,1-3H3,(H,28,30)
• InChIKey: ZKXDKQXZQYEFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(2-fluorophenyl)propan-2-yl]amino}-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(2-fluorophenyl)propan-2-yl]amino}-3-(furan-2-amido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[2-(2-fluorophenyl)-1-methylethyl]amino}-3-(2-furoylamino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568324
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.205491
• LogD (pH = 7.4): 4.216106
• Log P: 4.2162724
• 摩尔折射率: 123.8607 cm^3
• 极化性: 45.532513 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 4.79
• LOG S: -6.99
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7