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

• ChemBase编号: 388176
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1(nccc1)CCN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CN(Cc1cnc(nc1)C1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C17H25N5/c1-21(10-11-22-9-5-8-20-22)14-15-12-18-17(19-13-15)16-6-3-2-4-7-16/h5,8-9,12-13,16H,2-4,6-7,10-11,14H2,1H3
• InChIKey: PAQILZMXIVRIEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6014616
• LogD (pH = 7.4): 2.243977
• Log P: 2.6000726
• 摩尔折射率: 100.084 cm^3
• 极化性: 33.994072 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: 2.13
• LOG S: -2.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6