3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea

• ChemBase编号: 481224
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1CC)c1cc(NC(=O)NCCc2nc(cc(n2)C)C)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22N6O2/c1-4-16-24-18(27-25-16)14-6-5-7-15(11-14)23-19(26)20-9-8-17-21-12(2)10-13(3)22-17/h5-7,10-11H,4,8-9H2,1-3H3,(H2,20,23,26)
• InChIKey: RDJSLAANWISPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.227926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1633244
• LogD (pH = 7.4): 3.1640756
• Log P: 3.1640859
• 摩尔折射率: 114.1334 cm^3
• 极化性: 38.521217 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.17
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6