1-(4-methyl-2-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 587420
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(noc1C1CN(c2nc(c(cn2)C(=O)C)C)CCC1)c1cnccc1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-12-16(13(2)26)10-21-19(22-12)25-8-4-6-15(11-25)18-23-17(24-27-18)14-5-3-7-20-9-14/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3
• InChIKey: BBTZOBXROKFMDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-5-yl)ethanone
• 别名: 1-{4-methyl-2-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.755057
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0080552
• LogD (pH = 7.4): 2.0150821
• Log P: 2.0151722
• 摩尔折射率: 112.0444 cm^3
• 极化性: 37.6925 Å^3
• 极化表面积: 97.9 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: 7
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.99
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4