{[4-(methylsulfanyl)phenyl]methyl}(propyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 753317
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: c1(ncc(cn1)CN(Cc1ccc(SC)cc1)CCC)c1ncccc1
• Canonical SMILES: CCCN(Cc1ccc(cc1)SC)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H24N4S/c1-3-12-25(15-17-7-9-19(26-2)10-8-17)16-18-13-23-21(24-14-18)20-6-4-5-11-22-20/h4-11,13-14H,3,12,15-16H2,1-2H3
• InChIKey: YHNLYSKKJVHBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(methylsulfanyl)phenyl]methyl}(propyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: {[4-(methylsulfanyl)phenyl]methyl}(propyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-[4-(methylthio)benzyl]-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1376834
• LogD (pH = 7.4): 3.9232807
• Log P: 4.709809
• 摩尔折射率: 120.7913 cm^3
• 极化性: 43.189117 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.12
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8