1-(1-methoxypropan-2-yl)-3-(6-methylpyridin-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 825911
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: C(=O)(N(Cc1ccc(SC)cc1)C(COC)C)Nc1cnc(cc1)C
• Canonical SMILES: COCC(N(C(=O)Nc1ccc(nc1)C)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-5-8-17(11-20-14)21-19(23)22(15(2)13-24-3)12-16-6-9-18(25-4)10-7-16/h5-11,15H,12-13H2,1-4H3,(H,21,23)
• InChIKey: DVMBNIHFNGWQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methoxypropan-2-yl)-3-(6-methylpyridin-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 1-(1-methoxypropan-2-yl)-3-(6-methylpyridin-3-yl)-1-{[4-(methylsulfanyl)phenyl]methyl}urea
• 别名: N-(2-methoxy-1-methylethyl)-N'-(6-methylpyridin-3-yl)-N-[4-(methylthio)benzyl]urea

理论计算性质

JChem

• Acid pKa: 12.275174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8563793
• LogD (pH = 7.4): 2.959247
• Log P: 2.9607503
• 摩尔折射率: 104.6595 cm^3
• 极化性: 39.742096 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7