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

• ChemBase编号: 641507
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1COc1c(nc(nc1C)C(C)C)C)C1CC1
• Canonical SMILES: CC(c1nc(C)c(c(n1)C)OCc1onc(n1)C1CC1)C
• InChI: InChI=1S/C15H20N4O2/c1-8(2)14-16-9(3)13(10(4)17-14)20-7-12-18-15(19-21-12)11-5-6-11/h8,11H,5-7H2,1-4H3
• InChIKey: YMFQWYSDFWNHDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8822703
• LogD (pH = 7.4): 2.8904278
• Log P: 2.890533
• 摩尔折射率: 78.7736 cm^3
• 极化性: 29.49338 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: 1.43
• LOG S: -2.52
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 5