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

• ChemBase编号: 469203
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(F)ccc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O3/c1-11(25)23-16-15-8-14(21-9-12-5-4-6-13(20)7-12)10-22-18(15)24(2)17(16)19(26)27-3/h4-8,10,21H,9H2,1-3H3,(H,23,25)
• InChIKey: ZDOAMAPZBQECBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5874996
• LogD (pH = 7.4): 2.596464
• Log P: 2.596615
• 摩尔折射率: 101.6255 cm^3
• 极化性: 37.315067 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -5.91
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5