N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)acetamide

• ChemBase编号: 678464
• 分子式: C12H18FN5O2
• 平均质量: 283.3020232
• 单一同位素质量: 283.14445306
• SMILES: n1c(c(cnc1NCCNC(=O)C)F)N1CCOCC1
• Canonical SMILES: CC(=O)NCCNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C12H18FN5O2/c1-9(19)14-2-3-15-12-16-8-10(13)11(17-12)18-4-6-20-7-5-18/h8H,2-7H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: NGLPTLLQJCLMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)acetamide
• 别名: N-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.517671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31112593
• LogD (pH = 7.4): -0.15261954
• Log P: -0.15013473
• 摩尔折射率: 74.2887 cm^3
• 极化性: 26.542631 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.65
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5