1-(cyclohexylmethyl)-N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 345955
• 分子式: C19H32N4S
• 平均质量: 348.54918
• 单一同位素质量: 348.23476804
• SMILES: c1(ncc(cn1)CNC1CN(CC2CCCCC2)CCC1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CNC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H32N4S/c1-2-24-19-21-12-17(13-22-19)11-20-18-9-6-10-23(15-18)14-16-7-4-3-5-8-16/h12-13,16,18,20H,2-11,14-15H2,1H3
• InChIKey: GXSBXMLSLXGHDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• 别名: 1-(cyclohexylmethyl)-N-{[2-(ethylthio)-5-pyrimidinyl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19149396
• LogD (pH = 7.4): 1.6711578
• Log P: 3.7666097
• 摩尔折射率: 104.4483 cm^3
• 极化性: 40.84574 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -3.79
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6