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

• ChemBase编号: 524726
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(onc1CNc1nc(nc(c1)C)CC)c1ccccc1
• Canonical SMILES: CCc1nc(NCc2noc(n2)c2ccccc2)cc(n1)C
• InChI: InChI=1S/C16H17N5O/c1-3-13-18-11(2)9-14(19-13)17-10-15-20-16(22-21-15)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,18,19)
• InChIKey: FARXFJHFOCSXIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.933859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.301496
• LogD (pH = 7.4): 3.5440452
• Log P: 3.660358
• 摩尔折射率: 96.9134 cm^3
• 极化性: 31.865343 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.85
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5