5-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-methylquinoline

• ChemBase编号: 467258
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: n1c(c(cnc1c1c2c(nc(cc2)C)ccc1)F)N1CCOCC1
• Canonical SMILES: Cc1ccc2c(n1)cccc2c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C18H17FN4O/c1-12-5-6-13-14(3-2-4-16(13)21-12)17-20-11-15(19)18(22-17)23-7-9-24-10-8-23/h2-6,11H,7-10H2,1H3
• InChIKey: MIBZLKQQLDBEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-methylquinoline
• IUPAC传统名: 5-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-methylquinoline
• 别名: 5-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3561091
• LogD (pH = 7.4): 3.4350646
• Log P: 3.4361646
• 摩尔折射率: 100.6792 cm^3
• 极化性: 35.30894 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.39
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2