methyl 5-{[(2,6-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 459855
• 分子式: C26H25F2N5O3
• 平均质量: 493.5052064
• 单一同位素质量: 493.19254613
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1c(F)cccc1F)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1c(F)cccc1F
• InChI: InChI=1S/C26H25F2N5O3/c1-15(2)14-33-23(26(35)36-3)22(32-25(34)16-6-5-9-29-11-16)18-10-17(12-31-24(18)33)30-13-19-20(27)7-4-8-21(19)28/h4-12,15,30H,13-14H2,1-3H3,(H,32,34)
• InChIKey: OHIPXYMNRUKFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2,6-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2,6-difluorophenyl)methyl]amino}-1-(2-methylpropyl)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,6-difluorobenzyl)amino]-1-isobutyl-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.950891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.608442
• LogD (pH = 7.4): 4.6199727
• Log P: 4.6201224
• 摩尔折射率: 134.0997 cm^3
• 极化性: 49.347572 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 4.97
• LOG S: -7.45
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7