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

• ChemBase编号: 491898
• 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(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CCn1c(C)cc(nc1=O)C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-11(2)8-14-19-15(25-20-14)10-21(5)16(23)6-7-22-13(4)9-12(3)18-17(22)24/h9,11H,6-8,10H2,1-5H3
• InChIKey: LXANYWHYXXZATL-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-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.354248
• LogD (pH = 7.4): 1.3542482
• Log P: 1.3542482
• 摩尔折射率: 95.6273 cm^3
• 极化性: 35.221523 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: 0.58
• LOG S: -2.23
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 7