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

• ChemBase编号: 850551
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1cc(c2nc(ncc2)C)ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1ccnc(n1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H22N6O2/c1-4-17-23-24-18(27-17)12-25(5-2)19(26)22-15-8-6-7-14(11-15)16-9-10-20-13(3)21-16/h6-11H,4-5,12H2,1-3H3,(H,22,26)
• InChIKey: WOMSYYANLNGONV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.149506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1453943
• LogD (pH = 7.4): 2.147008
• Log P: 2.1470292
• 摩尔折射率: 104.1254 cm^3
• 极化性: 39.25656 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 1.38
• LOG S: -3.05
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6