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

• ChemBase编号: 361694
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H23N7O2/c1-9(2)22-12(5)18-13(20-22)19-14(23)16-6-7-21-11(4)8-10(3)17-15(21)24/h8-9H,6-7H2,1-5H3,(H2,16,19,20,23)
• InChIKey: BLDJTPCSBNNRJH-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-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.689116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28155264
• LogD (pH = 7.4): 0.28153214
• Log P: 0.28155336
• 摩尔折射率: 104.4281 cm^3
• 极化性: 33.418312 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.52
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 5