1-[2-(ethylsulfanyl)phenyl]-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase编号: 478025
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H21N5O2S/c1-3-24-13-7-5-4-6-12(13)20-16(23)18-9-8-17-15-19-11(2)10-14(22)21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,18,20,23)(H2,17,19,21,22)
• InChIKey: HBDXTQKVRGTUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(ethylsulfanyl)phenyl]-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC传统名: 1-[2-(ethylsulfanyl)phenyl]-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• 别名: N-[2-(ethylthio)phenyl]-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.101794
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.4860095
• LogD (pH = 7.4): 1.4971871
• Log P: 1.5050282
• 摩尔折射率: 98.8243 cm^3
• 极化性: 36.24432 Å^3
• 极化表面积: 94.62 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: 4
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 7