N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-6-ethylpyrimidin-4-amine

• ChemBase编号: 353379
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(onc1C1CC1)C(Nc1ncnc(c1)CC)C(C)C
• Canonical SMILES: CCc1ncnc(c1)NC(c1onc(n1)C1CC1)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-4-11-7-12(17-8-16-11)18-13(9(2)3)15-19-14(20-21-15)10-5-6-10/h7-10,13H,4-6H2,1-3H3,(H,16,17,18)
• InChIKey: ZRFVQNHYMMBAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.598994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.855158
• LogD (pH = 7.4): 3.3196468
• Log P: 3.330624
• 摩尔折射率: 82.5168 cm^3
• 极化性: 30.084175 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 1.99
• LOG S: -3.0
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6