2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 580942
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n12c(nc(n2)CC(=O)N2CC(c3n(ccn3)C)CCC2)nc(cc1O)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C17H21N7O2/c1-11-8-15(26)24-17(19-11)20-13(21-24)9-14(25)23-6-3-4-12(10-23)16-18-5-7-22(16)2/h5,7-8,12,26H,3-4,6,9-10H2,1-2H3
• InChIKey: RZXLIKYTDBFKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 5-methyl-2-{2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.148011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24469583
• LogD (pH = 7.4): 0.86511874
• Log P: 0.86234456
• 摩尔折射率: 105.9491 cm^3
• 极化性: 35.500484 Å^3
• 极化表面积: 101.44 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: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 3