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

• ChemBase编号: 371565
• 分子式: C19H18F2N4O3
• 平均质量: 388.3680264
• 单一同位素质量: 388.1346969
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(cc(cc1)F)F)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(cc1F)F
• InChI: InChI=1S/C19H18F2N4O3/c1-10(26)24-16-14-7-13(22-8-11-4-5-12(20)6-15(11)21)9-23-18(14)25(2)17(16)19(27)28-3/h4-7,9,22H,8H2,1-3H3,(H,24,26)
• InChIKey: RBMDNLIXXNFHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,4-difluorophenyl)methyl]amino}-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,4-difluorophenyl)methyl]amino}-3-acetamido-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2,4-difluorobenzyl)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): 2.7305334
• LogD (pH = 7.4): 2.73917
• Log P: 2.7393172
• 摩尔折射率: 101.8419 cm^3
• 极化性: 37.05363 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: 3.31
• LOG S: -6.2
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5