2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 704880
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N(Cc1oc(nn1)c1ccccc1)C)N
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C16H16N6O3/c1-22(14(24)8-11-7-12(23)19-16(17)18-11)9-13-20-21-15(25-13)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H3,17,18,19,23)
• InChIKey: CQFHVGBRFIBBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.141185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8013803
• LogD (pH = 7.4): -0.7881531
• Log P: -0.780943
• 摩尔折射率: 101.5854 cm^3
• 极化性: 33.81847 Å^3
• 极化表面积: 126.71 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: 2
• Log P: -0.83
• LOG S: -2.28
• 极化表面积: 131.0 Å^2
• 可自由旋转的化学键: 5