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

• ChemBase编号: 610433
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: o1c(nnc1CCC)NCc1cc(nc(c1)C)C
• Canonical SMILES: CCCc1nnc(o1)NCc1cc(C)nc(c1)C
• InChI: InChI=1S/C13H18N4O/c1-4-5-12-16-17-13(18-12)14-8-11-6-9(2)15-10(3)7-11/h6-7H,4-5,8H2,1-3H3,(H,14,17)
• InChIKey: NAXRUDREVJAZHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.783245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19087157
• LogD (pH = 7.4): 1.1027986
• Log P: 1.149424
• 摩尔折射率: 71.958 cm^3
• 极化性: 26.094233 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -1.29
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5