4-hydroxy-N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 328187
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: C(=O)(c1c(nc(nc1)C)O)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C12H14N4O3/c1-7(10-4-5-19-15-10)16(3)12(18)9-6-13-8(2)14-11(9)17/h4-7H,1-3H3,(H,13,14,17)
• InChIKey: NZCPPILONPESKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,2-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-isoxazol-3-ylethyl)-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9354315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6731424
• LogD (pH = 7.4): 1.6730249
• Log P: 1.673148
• 摩尔折射率: 68.5392 cm^3
• 极化性: 24.962488 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.36
• LOG S: -1.26
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3