2-{4-[4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 507721
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(oc(nn1)C1CC1)N1CCN(c2nc(c3c(O)cccc3)nc(c2)C)CC1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C20H22N6O2/c1-13-12-17(22-18(21-13)15-4-2-3-5-16(15)27)25-8-10-26(11-9-25)20-24-23-19(28-20)14-6-7-14/h2-5,12,14,27H,6-11H2,1H3
• InChIKey: FZLQDRHHCZDELL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3457727
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.201985
• LogD (pH = 7.4): 3.1360774
• Log P: 3.3495958
• 摩尔折射率: 118.2353 cm^3
• 极化性: 39.532913 Å^3
• 极化表面积: 91.41 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: 1
• Log P: 1.32
• LOG S: -2.8
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4