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

• ChemBase编号: 642118
• 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)Nc1ccc(c2nc(no2)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H22N6O3/c1-4-16-23-17(28-24-16)14-5-7-15(8-6-14)22-18(26)20-9-10-25-13(3)11-12(2)21-19(25)27/h5-8,11H,4,9-10H2,1-3H3,(H2,20,22,26)
• InChIKey: MDEAQJNZINFUSF-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-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.856824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.480908
• LogD (pH = 7.4): 2.480907
• Log P: 2.4809084
• 摩尔折射率: 117.7655 cm^3
• 极化性: 39.22764 Å^3
• 极化表面积: 112.72 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: 1.49
• LOG S: -3.26
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 6