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

• ChemBase编号: 415824
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(Cc1c(F)cccc1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC(Cc1ccccc1F)C
• InChI: InChI=1S/C25H31FN4O3/c1-15(2)10-11-30-23(25(32)33-5)22(29-17(4)31)20-13-19(14-27-24(20)30)28-16(3)12-18-8-6-7-9-21(18)26/h6-9,13-16,28H,10-12H2,1-5H3,(H,29,31)
• InChIKey: HIYPCSDMFCLMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[1-(2-fluorophenyl)propan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[1-(2-fluorophenyl)propan-2-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[2-(2-fluorophenyl)-1-methylethyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.9026256
• LogD (pH = 7.4): 4.912605
• Log P: 4.9127693
• 摩尔折射率: 129.2215 cm^3
• 极化性: 48.257965 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.12
• LOG S: -7.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8