methyl[3-(phenylsulfanyl)propyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 733680
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: n1(c(CN(CCCSc2ccccc2)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)CCCSc1ccccc1
• InChI: InChI=1S/C19H22N4S/c1-22(13-7-15-24-18-9-3-2-4-10-18)16-17-8-5-14-23(17)19-20-11-6-12-21-19/h2-6,8-12,14H,7,13,15-16H2,1H3
• InChIKey: WICKQAIVRBTIGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(phenylsulfanyl)propyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl[3-(phenylsulfanyl)propyl]{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-3-(phenylthio)-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9027981
• LogD (pH = 7.4): 2.6040993
• Log P: 3.9375577
• 摩尔折射率: 112.6034 cm^3
• 极化性: 39.252598 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.81
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8