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

• ChemBase编号: 464274
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C(=O)(N(C(c1nocc1)C)C)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C13H16N4O2/c1-4-12-14-7-10(8-15-12)13(18)17(3)9(2)11-5-6-19-16-11/h5-9H,4H2,1-3H3
• InChIKey: WWUBNCRMEWWAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3251811
• LogD (pH = 7.4): 1.3251933
• Log P: 1.3251934
• 摩尔折射率: 70.8717 cm^3
• 极化性: 26.129309 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: 0.06
• LOG S: -2.46
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4