methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 328402
• 分子式: C26H33FN4O4
• 平均质量: 484.5630232
• 单一同位素质量: 484.24858378
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC(Cc1ccc(F)cc1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H33FN4O4/c1-16(2)10-11-31-24(26(33)35-5)23(30-22(32)15-34-4)21-13-20(14-28-25(21)31)29-17(3)12-18-6-8-19(27)9-7-18/h6-9,13-14,16-17,29H,10-12,15H2,1-5H3,(H,30,32)
• InChIKey: AHPPIXFJJSKROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(4-fluorophenyl)propan-2-yl]amino}-3-(2-methoxyacetamido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[2-(4-fluorophenyl)-1-methylethyl]amino}-3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7285385
• LogD (pH = 7.4): 4.738339
• Log P: 4.738648
• 摩尔折射率: 135.6749 cm^3
• 极化性: 50.804897 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.77
• LOG S: -7.19
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9