2-{4-methyl-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 378038
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(N2CC(c3nc(on3)C)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C19H21N5O2/c1-12-10-17(22-19(20-12)15-7-3-4-8-16(15)25)24-9-5-6-14(11-24)18-21-13(2)26-23-18/h3-4,7-8,10,14,25H,5-6,9,11H2,1-2H3
• InChIKey: MTKSGDRMKNZKLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.34719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.750834
• LogD (pH = 7.4): 3.691693
• Log P: 3.901749
• 摩尔折射率: 110.7713 cm^3
• 极化性: 37.192722 Å^3
• 极化表面积: 88.17 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: 2.66
• LOG S: -3.16
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3