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

• ChemBase编号: 444899
• 分子式: C20H25F3N4O4
• 平均质量: 442.4321096
• 单一同位素质量: 442.18278996
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(CC(F)(F)F)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CC(F)(F)F)C
• InChI: InChI=1S/C20H25F3N4O4/c1-4-27-16(19(29)30-3)15(26-18(28)12-5-6-31-10-12)14-7-13(9-24-17(14)27)25-11(2)8-20(21,22)23/h7,9,11-12,25H,4-6,8,10H2,1-3H3,(H,26,28)
• InChIKey: QEYIGZHCCNKZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-3-(oxolane-3-amido)-5-[(4,4,4-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-3-(oxolane-3-amido)-5-[(4,4,4-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)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: 11.24764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7038584
• LogD (pH = 7.4): 2.713499
• Log P: 2.7136838
• 摩尔折射率: 109.8615 cm^3
• 极化性: 40.270653 Å^3
• 极化表面积: 94.48 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: 2.84
• LOG S: -5.89
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6