N,2,6-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 491555
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C(=O)(c1nc(nc(c1)C)C)N(C(c1nocc1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C13H16N4O2/c1-8-7-12(15-10(3)14-8)13(18)17(4)9(2)11-5-6-19-16-11/h5-7,9H,1-4H3
• InChIKey: XVFDCHNBVXTMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-4-carboxamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,2,6-trimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2639621
• LogD (pH = 7.4): 1.2640631
• Log P: 1.2640644
• 摩尔折射率: 70.4643 cm^3
• 极化性: 26.05889 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.19
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3