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

• ChemBase编号: 386449
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c(noc1C)CCN(c1nc(nc(c1)C)CCC)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C14H21N5O/c1-5-6-12-15-10(2)9-14(17-12)19(4)8-7-13-16-11(3)20-18-13/h9H,5-8H2,1-4H3
• InChIKey: LMMOOJBTMBSHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7663798
• LogD (pH = 7.4): 2.9708402
• Log P: 3.0738294
• 摩尔折射率: 79.7877 cm^3
• 极化性: 28.819574 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.14
• LOG S: -3.03
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6