N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-hydroxy-1,2-oxazole-5-carboxamide

• ChemBase编号: 775404
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: c1(cc(no1)O)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1onc(c1)O
• InChI: InChI=1S/C12H14N4O3/c1-7-5-8(2)15-10(14-7)3-4-13-12(18)9-6-11(17)16-19-9/h5-6H,3-4H2,1-2H3,(H,13,18)(H,16,17)
• InChIKey: DURRFUSXMWIPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-hydroxy-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-hydroxy-1,2-oxazole-5-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-hydroxyisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.4751954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21722676
• LogD (pH = 7.4): -1.2307682
• Log P: 0.5302011
• 摩尔折射率: 68.317 cm^3
• 极化性: 24.892767 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.42
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4