2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 401673
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(noc1C(C)C)CN(C(=O)Cc1c(nc(nc1C)N)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C15H22N6O2/c1-8(2)14-19-12(20-23-14)7-21(5)13(22)6-11-9(3)17-15(16)18-10(11)4/h8H,6-7H2,1-5H3,(H2,16,17,18)
• InChIKey: OUIDUSJKEGZUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8120472
• LogD (pH = 7.4): 0.9803577
• Log P: 0.9830029
• 摩尔折射率: 87.8564 cm^3
• 极化性: 31.9957 Å^3
• 极化表面积: 111.03 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: 1
• Log P: 0.12
• LOG S: -2.93
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 5