{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 419793
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1(c(ncc1)C)c1c(CNCc2cnc(nc2)SCCC)cccc1
• Canonical SMILES: CCCSc1ncc(cn1)CNCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C19H23N5S/c1-3-10-25-19-22-12-16(13-23-19)11-20-14-17-6-4-5-7-18(17)24-9-8-21-15(24)2/h4-9,12-13,20H,3,10-11,14H2,1-2H3
• InChIKey: PMQDVVUDOKPQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {[2-(2-methylimidazol-1-yl)phenyl]methyl}({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[2-(2-methyl-1H-imidazol-1-yl)phenyl]-N-{[2-(propylthio)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4045461
• LogD (pH = 7.4): 2.0907176
• Log P: 3.3013422
• 摩尔折射率: 114.9987 cm^3
• 极化性: 40.810173 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.48
• LOG S: -2.89
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 8