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

• ChemBase编号: 498501
• 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(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CCn1c(C)cc(nc1=O)C)C(C)C
• InChI: InChI=1S/C17H25N5O3/c1-6-14-19-20-15(25-14)10-22(11(2)3)16(23)7-8-21-13(5)9-12(4)18-17(21)24/h9,11H,6-8,10H2,1-5H3
• InChIKey: LFIBFXOJPIZFKF-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-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylpropanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.23311436
• LogD (pH = 7.4): -0.23311415
• Log P: -0.23311415
• 摩尔折射率: 95.7709 cm^3
• 极化性: 35.22187 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: -0.56
• LOG S: -2.56
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 7