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

• ChemBase编号: 752419
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc(n2cnnc2)ccc1CC
• Canonical SMILES: CCc1ccc(cc1NC(=O)NCCn1c(C)cc(nc1=O)C)n1cnnc1
• InChI: InChI=1S/C19H23N7O2/c1-4-15-5-6-16(25-11-21-22-12-25)10-17(15)24-18(27)20-7-8-26-14(3)9-13(2)23-19(26)28/h5-6,9-12H,4,7-8H2,1-3H3,(H2,20,24,27)
• InChIKey: BEGMZSWUNSZISY-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-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.442336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72554606
• LogD (pH = 7.4): 0.72568
• Log P: 0.7256821
• 摩尔折射率: 120.6033 cm^3
• 极化性: 40.02576 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6