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

• ChemBase编号: 702039
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(oc(n1)CNc1nc(ncc1CC)C)c1ccccc1
• Canonical SMILES: CCc1cnc(nc1NCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5O/c1-3-12-9-17-11(2)19-15(12)18-10-14-20-21-16(22-14)13-7-5-4-6-8-13/h4-9H,3,10H2,1-2H3,(H,17,18,19)
• InChIKey: QPTDTUWVJXZYIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.89908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.823741
• LogD (pH = 7.4): 2.4977674
• Log P: 2.5197868
• 摩尔折射率: 97.463 cm^3
• 极化性: 31.866762 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: 1.87
• LOG S: -2.96
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5