[(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 718780
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(ncc(cn1)CN(Cc1cnccc1)CC)C1CCCCC1
• Canonical SMILES: CCN(Cc1cccnc1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H26N4/c1-2-23(14-16-7-6-10-20-11-16)15-17-12-21-19(22-13-17)18-8-4-3-5-9-18/h6-7,10-13,18H,2-5,8-9,14-15H2,1H3
• InChIKey: QTQLQJCIDOLJJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4153599
• LogD (pH = 7.4): 3.008095
• Log P: 3.3044763
• 摩尔折射率: 94.2959 cm^3
• 极化性: 36.381454 Å^3
• 极化表面积: 41.91 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: 2.68
• LOG S: -1.45
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6