2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 486508
• 分子式: C12H20FN5O
• 平均质量: 269.3185032
• 单一同位素质量: 269.16518851
• SMILES: n1c(N2CCN(CC2)CCO)ncc(c1N(C)C)F
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C12H20FN5O/c1-16(2)11-10(13)9-14-12(15-11)18-5-3-17(4-6-18)7-8-19/h9,19H,3-8H2,1-2H3
• InChIKey: MIMDSYFROGALGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-1-yl}ethanol
• 别名: 2-{4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6790262
• LogD (pH = 7.4): 0.6935556
• Log P: 0.83878624
• 摩尔折射率: 74.3978 cm^3
• 极化性: 26.697956 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -0.13
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4