N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5-methyl-1,3,4-oxadiazol-2-amine

• ChemBase编号: 466667
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(oc(nn1)C)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Cc1nnc(o1)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C14H20N4O/c1-10-17-18-13(19-10)16-12(8-14(2,3)4)11-6-5-7-15-9-11/h5-7,9,12H,8H2,1-4H3,(H,16,18)
• InChIKey: XGPIPGVMDSXMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5-methyl-1,3,4-oxadiazol-2-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5-methyl-1,3,4-oxadiazol-2-amine
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-5-methyl-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 10.094693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6435263
• LogD (pH = 7.4): 1.7105217
• Log P: 1.7123114
• 摩尔折射率: 76.1146 cm^3
• 极化性: 28.082352 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: 1.98
• LOG S: -1.69
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5