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

• ChemBase编号: 632168
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: n1c(c(cnc1c1c2c(cncc2)ccc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H15FN4O/c18-15-11-20-16(21-17(15)22-6-8-23-9-7-22)14-3-1-2-12-10-19-5-4-13(12)14/h1-5,10-11H,6-9H2
• InChIKey: CZUOAZAPKJKBKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7926319
• LogD (pH = 7.4): 2.8475707
• Log P: 2.8483236
• 摩尔折射率: 96.4597 cm^3
• 极化性: 33.54037 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: 1.56
• LOG S: -2.79
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2