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

• ChemBase编号: 494958
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C14H21N7O2/c1-4-6-20-9-12(18-19-20)17-13(22)15-5-7-21-11(3)8-10(2)16-14(21)23/h8-9H,4-7H2,1-3H3,(H2,15,17,22)
• InChIKey: JFIWGIJXMHXWGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.922993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48574948
• LogD (pH = 7.4): 0.48562756
• Log P: 0.4857513
• 摩尔折射率: 99.643 cm^3
• 极化性: 31.669863 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: -0.76
• LOG S: -2.19
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6