2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 531399
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(n1)CC(=O)N1CCC(CC1)Oc1cnccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C19H22N6O2/c1-13-10-14(2)25-19(21-13)22-17(23-25)11-18(26)24-8-5-15(6-9-24)27-16-4-3-7-20-12-16/h3-4,7,10,12,15H,5-6,8-9,11H2,1-2H3
• InChIKey: VWCSSPDFQFIVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethanone
• 别名: 5,7-dimethyl-2-{2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1004065
• LogD (pH = 7.4): 1.1682236
• Log P: 1.169178
• 摩尔折射率: 111.7575 cm^3
• 极化性: 37.81854 Å^3
• 极化表面积: 85.51 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: 0
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4