N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-fluoro-N-methyl-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 480074
• 分子式: C15H20FN5O2
• 平均质量: 321.3500032
• 单一同位素质量: 321.16010313
• SMILES: n1c(c(cnc1N(Cc1onc(c1)CC)C)F)N1CCOCC1
• Canonical SMILES: CCc1noc(c1)CN(c1ncc(c(n1)N1CCOCC1)F)C
• InChI: InChI=1S/C15H20FN5O2/c1-3-11-8-12(23-19-11)10-20(2)15-17-9-13(16)14(18-15)21-4-6-22-7-5-21/h8-9H,3-7,10H2,1-2H3
• InChIKey: VSSUMQRNLAZYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-fluoro-N-methyl-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-fluoro-N-methyl-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1974077
• LogD (pH = 7.4): 2.3026578
• Log P: 2.304194
• 摩尔折射率: 86.2804 cm^3
• 极化性: 30.796915 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5
• 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: -3.14
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5