[(2-cyclohexylpyrimidin-5-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 654812
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(onc1C)C)CN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H26N4O/c1-13-17(14(2)23-21-13)12-22(3)11-15-9-19-18(20-10-15)16-7-5-4-6-8-16/h9-10,16H,4-8,11-12H2,1-3H3
• InChIKey: ZFTRGRSESPCQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6456779
• LogD (pH = 7.4): 2.9019265
• Log P: 3.0089192
• 摩尔折射率: 92.8874 cm^3
• 极化性: 34.92703 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: 2.42
• LOG S: -2.55
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5