(2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 860337
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C20H34N4/c1-23(2)13-11-19-10-6-7-12-24(19)16-17-14-21-20(22-15-17)18-8-4-3-5-9-18/h14-15,18-19H,3-13,16H2,1-2H3
• InChIKey: SCQWKJGXVBMVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: (2-{1-[(2-cyclohexyl-5-pyrimidinyl)methyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4844469
• LogD (pH = 7.4): 0.9988401
• Log P: 3.3925643
• 摩尔折射率: 101.7883 cm^3
• 极化性: 39.54154 Å^3
• 极化表面积: 32.26 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: 2.64
• LOG S: -2.86
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6