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

• ChemBase编号: 374054
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1nc(oc1CNc1nc(nc(c1)C)CCC)CC
• Canonical SMILES: CCCc1nc(NCc2nnc(o2)CC)cc(n1)C
• InChI: InChI=1S/C13H19N5O/c1-4-6-10-15-9(3)7-11(16-10)14-8-13-18-17-12(5-2)19-13/h7H,4-6,8H2,1-3H3,(H,14,15,16)
• InChIKey: CYBASNOUIZLJAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.667547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33663043
• LogD (pH = 7.4): 1.5680082
• Log P: 1.6753081
• 摩尔折射率: 75.6062 cm^3
• 极化性: 27.060553 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.05
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6