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

• ChemBase编号: 361931
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(Cc1c(F)cccc1)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NC(Cc1ccccc1F)C
• InChI: InChI=1S/C22H25FN4O3/c1-5-27-20(22(29)30-4)19(26-14(3)28)17-11-16(12-24-21(17)27)25-13(2)10-15-8-6-7-9-18(15)23/h6-9,11-13,25H,5,10H2,1-4H3,(H,26,28)
• InChIKey: WLLMKAFVGNXIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-5-{[1-(2-fluorophenyl)propan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-ethyl-5-{[1-(2-fluorophenyl)propan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-5-{[2-(2-fluorophenyl)-1-methylethyl]amino}-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): 3.6484551
• LogD (pH = 7.4): 3.6584938
• Log P: 3.6586592
• 摩尔折射率: 115.5479 cm^3
• 极化性: 42.74755 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 4.66
• LOG S: -6.63
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6