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

• ChemBase编号: 762427
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(noc1CN(C(=O)Cc1c(nc(nc1C)N)C)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H19N7O2/c1-10-13(11(2)21-17(18)20-10)7-15(25)24(3)9-14-22-16(23-26-14)12-5-4-6-19-8-12/h4-6,8H,7,9H2,1-3H3,(H2,18,20,21)
• InChIKey: CKECZRVOCUBFKQ-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-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.23021236
• LogD (pH = 7.4): 0.4042254
• Log P: 0.40694392
• 摩尔折射率: 107.2848 cm^3
• 极化性: 35.90688 Å^3
• 极化表面积: 123.92 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.35
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 5