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

• ChemBase编号: 706804
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(noc1C)C1CCN(Cc2cnc(c3sccc3)nc2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H19N5OS/c1-12-20-16(21-23-12)14-4-6-22(7-5-14)11-13-9-18-17(19-10-13)15-3-2-8-24-15/h2-3,8-10,14H,4-7,11H2,1H3
• InChIKey: ZOGPROGULZMNDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61542815
• LogD (pH = 7.4): 2.3037307
• Log P: 2.733106
• 摩尔折射率: 105.0434 cm^3
• 极化性: 35.728996 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.5
• LOG S: -1.96
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4