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

• ChemBase编号: 446294
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(oc(nn1)CC)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CCc1nnc(o1)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C13H18N4O/c1-5-12-15-16-13(18-12)17(4)8-11-7-9(2)6-10(3)14-11/h6-7H,5,8H2,1-4H3
• InChIKey: ZHBUOVDQWWPCAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4468774
• LogD (pH = 7.4): 1.7966273
• Log P: 1.8036441
• 摩尔折射率: 71.5193 cm^3
• 极化性: 26.093273 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.47
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4