methyl 1-ethyl-5-{[1-(2-fluorophenyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 342150
• 分子式: C25H29FN4O4
• 平均质量: 468.5205632
• 单一同位素质量: 468.21728365
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(Cc1c(F)cccc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(Cc1ccccc1F)C
• InChI: InChI=1S/C25H29FN4O4/c1-4-30-22(25(32)33-3)21(29-24(31)17-9-10-34-14-17)19-12-18(13-27-23(19)30)28-15(2)11-16-7-5-6-8-20(16)26/h5-8,12-13,15,17,28H,4,9-11,14H2,1-3H3,(H,29,31)
• InChIKey: ACLRYDWUPCZGFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-5-{[1-(2-fluorophenyl)propan-2-yl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-{[1-(2-fluorophenyl)propan-2-yl]amino}-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-5-{[2-(2-fluorophenyl)-1-methylethyl]amino}-3-[(tetrahydro-3-furanylcarbonyl)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): 3.780813
• LogD (pH = 7.4): 3.790815
• Log P: 3.791004
• 摩尔折射率: 129.5436 cm^3
• 极化性: 48.251358 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: 4.61
• LOG S: -6.67
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7