4,6-dimethyl-2-(propan-2-yl)-5-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine

• ChemBase编号: 718085
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(nc(on1)COc1c(nc(nc1C)C(C)C)C)c1sccc1
• Canonical SMILES: Cc1nc(nc(c1OCc1onc(n1)c1cccs1)C)C(C)C
• InChI: InChI=1S/C16H18N4O2S/c1-9(2)15-17-10(3)14(11(4)18-15)21-8-13-19-16(20-22-13)12-6-5-7-23-12/h5-7,9H,8H2,1-4H3
• InChIKey: VUDNKYVIDSNTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(propan-2-yl)-5-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine
• IUPAC传统名: 2-isopropyl-4,6-dimethyl-5-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine
• 别名: 2-isopropyl-4,6-dimethyl-5-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methoxy}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6500437
• LogD (pH = 7.4): 3.6582012
• Log P: 3.6583061
• 摩尔折射率: 99.051 cm^3
• 极化性: 33.724648 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.66
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5