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

• ChemBase编号: 556272
• 分子式: C25H24F2N4O4
• 平均质量: 482.4792664
• 单一同位素质量: 482.17656171
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1cc(cc(c1)F)F)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C25H24F2N4O4/c1-14(2)12-31-22(25(33)34-3)21(30-24(32)16-4-5-35-13-16)20-9-19(11-29-23(20)31)28-10-15-6-17(26)8-18(27)7-15/h4-9,11,13-14,28H,10,12H2,1-3H3,(H,30,32)
• InChIKey: HAHUWWWMZVVVEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.134401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9696956
• LogD (pH = 7.4): 4.9779263
• Log P: 4.97804
• 摩尔折射率: 128.77 cm^3
• 极化性: 47.158928 Å^3
• 极化表面积: 98.39 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: 5.44
• LOG S: -7.38
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7