3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-methoxyquinoline

• ChemBase编号: 509985
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1c(c2c(nc3c(c2)cccc3)OC)ncc(c1N1CCOCC1)F
• Canonical SMILES: COc1nc2ccccc2cc1c1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C18H17FN4O2/c1-24-18-13(10-12-4-2-3-5-15(12)21-18)16-20-11-14(19)17(22-16)23-6-8-25-9-7-23/h2-5,10-11H,6-9H2,1H3
• InChIKey: SBKMEIMNHMVITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-methoxyquinoline
• IUPAC传统名: 3-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]-2-methoxyquinoline
• 别名: 3-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-methoxyquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6650538
• LogD (pH = 7.4): 3.6657193
• Log P: 3.6657276
• 摩尔折射率: 102.8644 cm^3
• 极化性: 36.074318 Å^3
• 极化表面积: 60.37 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: 2.39
• LOG S: -3.72
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 3