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

• ChemBase编号: 569060
• 分子式: C26H25FN4O5
• 平均质量: 492.4989032
• 单一同位素质量: 492.18089814
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(c(cc1)F)OC)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1ccc(c(c1)OC)F)cn2)C
• InChI: InChI=1S/C26H25FN4O5/c1-31-23(26(33)36-4)22(30-25(32)16-6-8-18(34-2)9-7-16)19-12-17(14-29-24(19)31)28-13-15-5-10-20(27)21(11-15)35-3/h5-12,14,28H,13H2,1-4H3,(H,30,32)
• InChIKey: NIJPQDVMQDFLFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.126405
• LogD (pH = 7.4): 4.1353316
• Log P: 4.135447
• 摩尔折射率: 135.2224 cm^3
• 极化性: 50.079376 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.6
• LOG S: -7.17
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 6