methyl 3-acetamido-1-ethyl-5-{[(4-fluorophenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 422226
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1ccc(F)cc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O3/c1-4-25-18(20(27)28-3)17(24-12(2)26)16-9-15(11-23-19(16)25)22-10-13-5-7-14(21)8-6-13/h5-9,11,22H,4,10H2,1-3H3,(H,24,26)
• InChIKey: PYCNCTADHSHVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-5-{[(4-fluorophenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-ethyl-5-{[(4-fluorophenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-5-[(4-fluorobenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9448907
• LogD (pH = 7.4): 2.953279
• Log P: 2.953423
• 摩尔折射率: 106.3741 cm^3
• 极化性: 39.14845 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: 3.7
• LOG S: -6.21
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5