5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine

• ChemBase编号: 560817
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1C)CN1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H24N6O/c1-15-4-3-5-18(10-15)20-21-11-17(12-22-20)13-25-6-8-26(9-7-25)14-19-23-16(2)27-24-19/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: QFPCLSKFGRJCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine
• IUPAC传统名: 5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine
• 别名: 5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)-2-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4645511
• LogD (pH = 7.4): 2.7655349
• Log P: 2.886802
• 摩尔折射率: 116.9475 cm^3
• 极化性: 40.41101 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.14
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5