6-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 349990
• 分子式: C15H19FN6O2
• 平均质量: 334.3487632
• 单一同位素质量: 334.1553521
• SMILES: n1c(c(cnc1NCCc1nc(nc(c1)O)C)F)N1CCOCC1
• Canonical SMILES: Oc1cc(CCNc2ncc(c(n2)N2CCOCC2)F)nc(n1)C
• InChI: InChI=1S/C15H19FN6O2/c1-10-19-11(8-13(23)20-10)2-3-17-15-18-9-12(16)14(21-15)22-4-6-24-7-5-22/h8-9H,2-7H2,1H3,(H,17,18,21)(H,19,20,23)
• InChIKey: VKOKIXXGBFYFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-(2-{[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]amino}ethyl)-2-methylpyrimidin-4-ol
• 别名: 6-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.700493
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7082961
• LogD (pH = 7.4): 1.8680613
• Log P: 1.8705815
• 摩尔折射率: 89.268 cm^3
• 极化性: 31.73474 Å^3
• 极化表面积: 96.29 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: 6
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.36
• 极化表面积: 96.29 Å^2
• 可自由旋转的化学键: 5