3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 318051
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c([nH]nc1C)C1CN(C(=O)CCc2c(nc(nc2C)O)C)CCC1
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-10-14(11(2)19-17(25)18-10)6-7-15(24)23-8-4-5-13(9-23)16-20-12(3)21-22-16/h13H,4-9H2,1-3H3,(H,18,19,25)(H,20,21,22)
• InChIKey: MCVBXDBGGZXLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 4,6-dimethyl-5-{3-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-oxopropyl}pyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 9.075883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2423445
• LogD (pH = 7.4): 1.2337586
• Log P: 1.2425673
• 摩尔折射率: 94.9252 cm^3
• 极化性: 35.22322 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.94
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 4