2-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-4-(morpholine-4-carbonyl)quinoline

• ChemBase编号: 729044
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H19FN4O2/c22-15-3-4-18-16(9-15)17(21(27)26-5-7-28-8-6-26)10-19(25-18)14-11-23-20(24-12-14)13-1-2-13/h3-4,9-13H,1-2,5-8H2
• InChIKey: HLIRYDQVSIKVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-4-(morpholine-4-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-4-(morpholine-4-carbonyl)quinoline
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-6-fluoro-4-(morpholin-4-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5713918
• LogD (pH = 7.4): 2.5714283
• Log P: 2.5714288
• 摩尔折射率: 101.5941 cm^3
• 极化性: 40.64108 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3