2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 607060
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1c(cc(o1)CNC(=O)Cc1c(nc(nc1C)N)C)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H18FN5O2/c1-10-15(11(2)23-18(20)22-10)8-17(25)21-9-14-7-16(24-26-14)12-3-5-13(19)6-4-12/h3-7H,8-9H2,1-2H3,(H,21,25)(H2,20,22,23)
• InChIKey: DKTXDWCZSOTNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.627428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2304418
• LogD (pH = 7.4): 1.3989645
• Log P: 1.4016149
• 摩尔折射率: 95.4909 cm^3
• 极化性: 36.14346 Å^3
• 极化表面积: 106.93 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 106.93 Å^2
• 可自由旋转的化学键: 5