N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 756279
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H20N4O2/c1-4-14-17-8-12(9-18-14)15(20)16-7-5-6-13-10(2)19-21-11(13)3/h8-9H,4-7H2,1-3H3,(H,16,20)
• InChIKey: GXYKKLXGWKOZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.202957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4577249
• LogD (pH = 7.4): 1.4577904
• Log P: 1.4577918
• 摩尔折射率: 81.1005 cm^3
• 极化性: 29.643251 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.22
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6