2,6-dimethyl-5-{2-oxo-2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 741559
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H20N6O2/c1-10-13(15(23)19-11(2)18-10)7-14(22)20-5-3-12(4-6-20)21-8-16-17-9-21/h8-9,12H,3-7H2,1-2H3,(H,18,19,23)
• InChIKey: NDDZUFLBQXYQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1924355
• LogD (pH = 7.4): -2.1979034
• Log P: -2.1920874
• 摩尔折射率: 86.9966 cm^3
• 极化性: 31.715124 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.23
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3