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

• ChemBase编号: 522955
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-19-15(11-16(24)20-12)13-7-9-23(10-8-13)18-21-17(25-22-18)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3,(H,19,20,24)
• InChIKey: OZCOLLNNLHAKEO-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-4-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9784706
• LogD (pH = 7.4): 3.97851
• Log P: 3.9785125
• 摩尔折射率: 106.1211 cm^3
• 极化性: 35.435993 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: 1.0
• LOG S: -2.51
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 3