methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-acetamido-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 422345
• 分子式: C20H20ClFN4O3
• 平均质量: 418.8492032
• 单一同位素质量: 418.12079642
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1c(F)cccc1Cl)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H20ClFN4O3/c1-4-26-18(20(28)29-3)17(25-11(2)27)13-8-12(9-24-19(13)26)23-10-14-15(21)6-5-7-16(14)22/h5-9,23H,4,10H2,1-3H3,(H,25,27)
• InChIKey: SAEBCFVNYXELIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-acetamido-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chloro-6-fluorophenyl)methyl]amino}-3-acetamido-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2-chloro-6-fluorobenzyl)amino]-1-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5494168
• LogD (pH = 7.4): 3.55733
• Log P: 3.5574677
• 摩尔折射率: 111.1789 cm^3
• 极化性: 41.069244 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.41
• LOG S: -6.65
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5