2-({[4-(methylsulfanyl)phenyl]methyl}({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amino)ethan-1-ol

• ChemBase编号: 679855
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(c(CN(Cc2ccc(SC)cc2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCN(Cc1cccn1c1ncccn1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22N4OS/c1-25-18-7-5-16(6-8-18)14-22(12-13-24)15-17-4-2-11-23(17)19-20-9-3-10-21-19/h2-11,24H,12-15H2,1H3
• InChIKey: ZDPMHHDCVSIGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amino)ethan-1-ol
• IUPAC传统名: 2-({[4-(methylsulfanyl)phenyl]methyl}({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amino)ethanol
• 别名: 2-{[4-(methylthio)benzyl][(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.59188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7046618
• LogD (pH = 7.4): 2.4730916
• Log P: 3.2140262
• 摩尔折射率: 114.5047 cm^3
• 极化性: 39.845627 Å^3
• 极化表面积: 54.18 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: 2.52
• LOG S: -2.93
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8