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

• ChemBase编号: 850446
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1c(noc1CN(Cc1cnc(nc1)N)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1cnc(nc1)N
• InChI: InChI=1S/C15H16N6O/c1-21(9-11-7-17-15(16)18-8-11)10-13-19-14(20-22-13)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,16,17,18)
• InChIKey: CYCSWIKUGMKVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0798978
• LogD (pH = 7.4): 1.8202176
• Log P: 1.8459021
• 摩尔折射率: 95.8782 cm^3
• 极化性: 31.70629 Å^3
• 极化表面积: 93.96 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: 0.73
• LOG S: -0.97
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5