N-ethyl-6-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase编号: 394643
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CC)c2c(nc(c1)c1cnc(nc1)C)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnc(nc1)C)Cc1nccn1C
• InChI: InChI=1S/C22H21FN6O/c1-4-29(13-21-24-7-8-28(21)3)22(30)18-10-20(15-11-25-14(2)26-12-15)27-19-6-5-16(23)9-17(18)19/h5-12H,4,13H2,1-3H3
• InChIKey: UDADHTBHMDASDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-fluoro-N-[(1-methylimidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide
• 别名: N-ethyl-6-fluoro-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methylpyrimidin-5-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8992817
• LogD (pH = 7.4): 2.4524732
• Log P: 2.4704945
• 摩尔折射率: 111.6601 cm^3
• 极化性: 44.049877 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.7
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5