1-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 731433
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(CN(c2nc(c(cn2)C(=O)C)C)C)c(onc1C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C14H18N4O2/c1-8-12(10(3)19)6-15-14(16-8)18(5)7-13-9(2)17-20-11(13)4/h6H,7H2,1-5H3
• InChIKey: ZRBJCNFAPZWYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-{2-[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]-4-methylpyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.754216
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.94419247
• LogD (pH = 7.4): 0.9455161
• Log P: 0.94553304
• 摩尔折射率: 77.887 cm^3
• 极化性: 28.000725 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.85
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4