2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 707824
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1c1ccccc1)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-19-15(10-16(24)20-12)14-8-5-9-23(11-14)18-21-17(25-22-18)13-6-3-2-4-7-13/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,19,20,24)
• InChIKey: WWVWTHOCGWTMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.671181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.124419
• LogD (pH = 7.4): 4.1244493
• Log P: 4.124452
• 摩尔折射率: 105.9671 cm^3
• 极化性: 35.4356 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: 1.01
• LOG S: -2.52
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3