4-(dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 865157
• 分子式: C10H12N4O
• 平均质量: 204.22848
• 单一同位素质量: 204.10111102
• SMILES: c1(c2nc(nc(c2)C)N)c(onc1C)C
• Canonical SMILES: Cc1nc(N)nc(c1)c1c(C)noc1C
• InChI: InChI=1S/C10H12N4O/c1-5-4-8(13-10(11)12-5)9-6(2)14-15-7(9)3/h4H,1-3H3,(H2,11,12,13)
• InChIKey: FXSWBFHGVFYNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-4-isoxazolyl)-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.59183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7503841
• LogD (pH = 7.4): 0.75940204
• Log P: 0.75951827
• 摩尔折射率: 57.9076 cm^3
• 极化性: 21.910967 Å^3
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.02
• 极化表面积: 77.83 Å^2
• 可自由旋转的化学键: 1