4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-7-fluoroquinoline

• ChemBase编号: 574887
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(C(=O)N2CC(CC2)(C)C)c2c(nc(c1)c1cnc(nc1)CC)cc(cc2)F
• Canonical SMILES: CCc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N1CCC(C1)(C)C
• InChI: InChI=1S/C22H23FN4O/c1-4-20-24-11-14(12-25-20)18-10-17(16-6-5-15(23)9-19(16)26-18)21(28)27-8-7-22(2,3)13-27/h5-6,9-12H,4,7-8,13H2,1-3H3
• InChIKey: NWUKLUGQZLOASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-7-fluoroquinoline
• IUPAC传统名: 4-(3,3-dimethylpyrrolidine-1-carbonyl)-2-(2-ethylpyrimidin-5-yl)-7-fluoroquinoline
• 别名: 4-[(3,3-dimethylpyrrolidin-1-yl)carbonyl]-2-(2-ethylpyrimidin-5-yl)-7-fluoroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9878514
• LogD (pH = 7.4): 3.9879196
• Log P: 3.9879205
• 摩尔折射率: 106.158 cm^3
• 极化性: 42.527348 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.92
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3