[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 606659
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1(c(ncc1)C)CCN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1cnc(nc1)C1CCCCC1)CCn1ccnc1C
• InChI: InChI=1S/C18H27N5/c1-15-19-8-9-23(15)11-10-22(2)14-16-12-20-18(21-13-16)17-6-4-3-5-7-17/h8-9,12-13,17H,3-7,10-11,14H2,1-2H3
• InChIKey: NBNXGNCJISCERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36853394
• LogD (pH = 7.4): 1.90258
• Log P: 2.5450096
• 摩尔折射率: 93.4728 cm^3
• 极化性: 35.764896 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6