[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 618231
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(nocc1)C(N(Cc1cnc(nc1)C1CCCCC1)C)C
• Canonical SMILES: CC(c1ccon1)N(Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C17H24N4O/c1-13(16-8-9-22-20-16)21(2)12-14-10-18-17(19-11-14)15-6-4-3-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3
• InChIKey: RLNAMWAIJXFFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5873954
• LogD (pH = 7.4): 3.3108199
• Log P: 3.3352728
• 摩尔折射率: 87.1179 cm^3
• 极化性: 33.243393 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 1.85
• LOG S: -1.96
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5