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

• ChemBase编号: 853798
• 分子式: C25H22F2N4O4
• 平均质量: 480.4633864
• 单一同位素质量: 480.16091164
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(c(cc1)F)F)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(NCc3ccc(c(c3)F)F)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C25H22F2N4O4/c1-31-22(25(33)35-3)21(30-24(32)15-5-7-17(34-2)8-6-15)18-11-16(13-29-23(18)31)28-12-14-4-9-19(26)20(27)10-14/h4-11,13,28H,12H2,1-3H3,(H,30,32)
• InChIKey: NBDZMHTZIOBSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-difluorophenyl)methyl]amino}-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-difluorobenzyl)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: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.426779
• LogD (pH = 7.4): 4.4357047
• Log P: 4.43582
• 摩尔折射率: 128.9756 cm^3
• 极化性: 47.255825 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: 4.82
• LOG S: -7.56
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6