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

• ChemBase编号: 431976
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(onc1CCNc1c(c(ncn1)C)C)C1CCCC1
• Canonical SMILES: Cc1ncnc(c1C)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C15H21N5O/c1-10-11(2)17-9-18-14(10)16-8-7-13-19-15(21-20-13)12-5-3-4-6-12/h9,12H,3-8H2,1-2H3,(H,16,17,18)
• InChIKey: XZVHBJDIYYHFJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.264594
• LogD (pH = 7.4): 2.8000317
• Log P: 2.8141143
• 摩尔折射率: 83.343 cm^3
• 极化性: 29.935999 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.79
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5