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

• ChemBase编号: 502447
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)C1CCCCC1
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H26N4/c1-15(18-9-6-10-20-13-18)23(2)14-16-11-21-19(22-12-16)17-7-4-3-5-8-17/h6,9-13,15,17H,3-5,7-8,14H2,1-2H3
• InChIKey: YRFJXMCRGSGNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4678099
• LogD (pH = 7.4): 3.064564
• Log P: 3.3651867
• 摩尔折射率: 93.9661 cm^3
• 极化性: 36.381035 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.28
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5