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

• ChemBase编号: 830271
• 分子式: C25H23FN4O4
• 平均质量: 462.4729232
• 单一同位素质量: 462.17033346
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(F)cccc1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(NCc3ccccc3F)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C25H23FN4O4/c1-30-22(25(32)34-3)21(29-24(31)15-8-10-18(33-2)11-9-15)19-12-17(14-28-23(19)30)27-13-16-6-4-5-7-20(16)26/h4-12,14,27H,13H2,1-3H3,(H,29,31)
• InChIKey: QPPBQCJTSADAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.284405
• LogD (pH = 7.4): 4.2930074
• Log P: 4.2931185
• 摩尔折射率: 128.7592 cm^3
• 极化性: 47.542103 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.74
• LOG S: -7.13
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6