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

• ChemBase编号: 561075
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n12c(nc(n2)CC(=O)N2CCC(c3n(ccn3)CC)CC2)nc(cc1O)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C18H23N7O2/c1-3-23-9-6-19-17(23)13-4-7-24(8-5-13)15(26)11-14-21-18-20-12(2)10-16(27)25(18)22-14/h6,9-10,13,27H,3-5,7-8,11H2,1-2H3
• InChIKey: MHKOLSITOYBZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• 别名: 2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl[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): 0.44840524
• LogD (pH = 7.4): 1.0689487
• Log P: 1.0661539
• 摩尔折射率: 110.8517 cm^3
• 极化性: 37.331196 Å^3
• 极化表面积: 101.44 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: 1
• Log P: 0.72
• LOG S: -2.51
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 4