4-[5-fluoro-2-(4-methanesulfonylphenyl)pyrimidin-4-yl]morpholine

• ChemBase编号: 760362
• 分子式: C15H16FN3O3S
• 平均质量: 337.3692432
• 单一同位素质量: 337.08964061
• SMILES: n1c(c(cnc1c1ccc(S(=O)(=O)C)cc1)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H16FN3O3S/c1-23(20,21)12-4-2-11(3-5-12)14-17-10-13(16)15(18-14)19-6-8-22-9-7-19/h2-5,10H,6-9H2,1H3
• InChIKey: JECPYNJKTHIRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-2-(4-methanesulfonylphenyl)pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[5-fluoro-2-(4-methanesulfonylphenyl)pyrimidin-4-yl]morpholine
• 别名: 4-{5-fluoro-2-[4-(methylsulfonyl)phenyl]pyrimidin-4-yl}morpholine

理论计算性质

JChem

• Acid pKa: 19.674816
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9332474
• LogD (pH = 7.4): 1.9377916
• Log P: 1.9378499
• 摩尔折射率: 96.17 cm^3
• 极化性: 32.99091 Å^3
• 极化表面积: 72.39 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: 0.55
• LOG S: -2.13
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3