4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,4-oxazepan-6-ol

• ChemBase编号: 490867
• 分子式: C11H17FN4O2
• 平均质量: 256.2766832
• 单一同位素质量: 256.13355402
• SMILES: n1c(N2CC(O)COCC2)ncc(c1N(C)C)F
• Canonical SMILES: OC1COCCN(C1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H17FN4O2/c1-15(2)10-9(12)5-13-11(14-10)16-3-4-18-7-8(17)6-16/h5,8,17H,3-4,6-7H2,1-2H3
• InChIKey: QKURVGSNEBXBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,4-oxazepan-6-ol
• 别名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7082897
• LogD (pH = 7.4): 0.8310985
• Log P: 0.83293325
• 摩尔折射率: 67.0924 cm^3
• 极化性: 24.093002 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.0
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2