N-butyl-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 354233
• 分子式: C12H19FN4O
• 平均质量: 254.3038632
• 单一同位素质量: 254.15428947
• SMILES: n1c(c(cnc1NCCCC)F)N1CCOCC1
• Canonical SMILES: CCCCNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C12H19FN4O/c1-2-3-4-14-12-15-9-10(13)11(16-12)17-5-7-18-8-6-17/h9H,2-8H2,1H3,(H,14,15,16)
• InChIKey: YFBFDRWHMWAYRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-butyl-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-butyl-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.41781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9871283
• LogD (pH = 7.4): 2.1493456
• Log P: 2.1519015
• 摩尔折射率: 70.7687 cm^3
• 极化性: 25.237925 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.48
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5