methyl 3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 590350
• 分子式: C25H28F3N5O3
• 平均质量: 503.5167296
• 单一同位素质量: 503.21442444
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC(CC(F)(F)F)C)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C25H28F3N5O3/c1-15(13-25(26,27)28)31-18-12-19-20(32-23(34)16-6-5-7-16)21(24(35)36-2)33(22(19)30-14-18)11-9-17-8-3-4-10-29-17/h3-4,8,10,12,14-16,31H,5-7,9,11,13H2,1-2H3,(H,32,34)
• InChIKey: GNWUTIJXHFYJJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-cyclobutaneamido-1-[2-(pyridin-2-yl)ethyl]-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-1-[2-(2-pyridinyl)ethyl]-5-[(3,3,3-trifluoro-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.301892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0620613
• LogD (pH = 7.4): 4.307071
• Log P: 4.3113484
• 摩尔折射率: 129.7503 cm^3
• 极化性: 48.068703 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.87
• LOG S: -7.96
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9