3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase编号: 465013
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(c2nnc(o2)C)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N6O3/c1-11-5-6-15(17-24-23-14(4)28-17)10-16(11)22-18(26)20-7-8-25-13(3)9-12(2)21-19(25)27/h5-6,9-10H,7-8H2,1-4H3,(H2,20,22,26)
• InChIKey: LZPXHSYDAWTOEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.400721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6076749
• LogD (pH = 7.4): 0.6076749
• Log P: 0.6076753
• 摩尔折射率: 118.3056 cm^3
• 极化性: 39.154102 Å^3
• 极化表面积: 112.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 5