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

• ChemBase编号: 583792
• 分子式: C25H29F3N4O3
• 平均质量: 490.5179696
• 单一同位素质量: 490.21917547
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CC(F)(F)F)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)Cc1ccccc1)cc(cn2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C25H29F3N4O3/c1-15(2)14-32-22(24(34)35-4)21(31-20(33)10-17-8-6-5-7-9-17)19-11-18(13-29-23(19)32)30-16(3)12-25(26,27)28/h5-9,11,13,15-16,30H,10,12,14H2,1-4H3,(H,31,33)
• InChIKey: MPNIVRNUWNGUHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methylpropyl)-3-(2-phenylacetamido)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-isobutyl-3-[(phenylacetyl)amino]-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: 11.271822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.35424
• LogD (pH = 7.4): 5.363778
• Log P: 5.3639584
• 摩尔折射率: 129.5833 cm^3
• 极化性: 47.870895 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 5.35
• LOG S: -7.89
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8