3-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-[4-(methylsulfanyl)phenyl]urea

• ChemBase编号: 672290
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(CNC(=O)Nc2ccc(SC)cc2)cccn1)N(C)C
• Canonical SMILES: CSc1ccc(cc1)NC(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H20N4OS/c1-20(2)15-12(5-4-10-17-15)11-18-16(21)19-13-6-8-14(22-3)9-7-13/h4-10H,11H2,1-3H3,(H2,18,19,21)
• InChIKey: QOTDDLPRAUSFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-[4-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-[4-(methylsulfanyl)phenyl]urea
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-N'-[4-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.600613
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1928573
• LogD (pH = 7.4): 2.9101481
• Log P: 2.938606
• 摩尔折射率: 94.4511 cm^3
• 极化性: 34.73926 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.57
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3