6-methoxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 452843
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(noc1C)c1ccc(CNc2ncnc(c2)OC)cc1
• Canonical SMILES: COc1ncnc(c1)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C15H15N5O2/c1-10-19-15(20-22-10)12-5-3-11(4-6-12)8-16-13-7-14(21-2)18-9-17-13/h3-7,9H,8H2,1-2H3,(H,16,17,18)
• InChIKey: FDRGXMXUXIDTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.088737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.595141
• LogD (pH = 7.4): 2.681155
• Log P: 2.6823716
• 摩尔折射率: 95.0868 cm^3
• 极化性: 30.788866 Å^3
• 极化表面积: 85.96 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: 2.62
• LOG S: -3.61
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5