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

• ChemBase编号: 865247
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCc2nc(cc(n2)C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCc1nc(C)cc(n1)C)c1nnc(o1)C
• InChI: InChI=1S/C19H22N6O3/c1-11-9-12(2)22-17(21-11)7-8-20-19(26)23-15-10-14(5-6-16(15)27-4)18-25-24-13(3)28-18/h5-6,9-10H,7-8H2,1-4H3,(H2,20,23,26)
• InChIKey: FNKRDVBNPIQMOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8245325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1073492
• LogD (pH = 7.4): 1.1080871
• Log P: 1.1081125
• 摩尔折射率: 116.0955 cm^3
• 极化性: 39.221336 Å^3
• 极化表面积: 115.06 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: 7
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.77
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6