3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide

• ChemBase编号: 638944
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(CCc1noc(n1)C(C)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H25N5O3/c1-11(2)16-19-14(20-25-16)6-8-21(5)15(23)7-9-22-13(4)10-12(3)18-17(22)24/h10-11H,6-9H2,1-5H3
• InChIKey: JXIRECGOMCCQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpropanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3535198
• LogD (pH = 7.4): 1.35352
• Log P: 1.35352
• 摩尔折射率: 95.7516 cm^3
• 极化性: 35.22257 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 7