{1-[4-(5-fluoro-4-methoxypyrimidin-2-yl)phenyl]ethyl}dimethylamine

• ChemBase编号: 368890
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: n1c(ncc(c1OC)F)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: COc1nc(ncc1F)c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C15H18FN3O/c1-10(19(2)3)11-5-7-12(8-6-11)14-17-9-13(16)15(18-14)20-4/h5-10H,1-4H3
• InChIKey: GSJGMBWLWNIBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(5-fluoro-4-methoxypyrimidin-2-yl)phenyl]ethyl}dimethylamine
• IUPAC传统名: {1-[4-(5-fluoro-4-methoxypyrimidin-2-yl)phenyl]ethyl}dimethylamine
• 别名: 1-[4-(5-fluoro-4-methoxypyrimidin-2-yl)phenyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09818908
• LogD (pH = 7.4): 1.7824686
• Log P: 3.3177993
• 摩尔折射率: 88.088 cm^3
• 极化性: 29.87203 Å^3
• 极化表面积: 38.25 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: 0
• Log P: 2.34
• LOG S: -2.2
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4