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

• ChemBase编号: 405423
• 分子式: C14H19N5O2S2
• 平均质量: 353.46296
• 单一同位素质量: 353.09801687
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Cc1nc(sc1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C14H19N5O2S2/c1-3-22-14-18-10(8-23-14)7-11(20)15-4-5-16-13-17-9(2)6-12(21)19-13/h6,8H,3-5,7H2,1-2H3,(H,15,20)(H2,16,17,19,21)
• InChIKey: NLNMMJOUHAEJSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101928
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1439314
• LogD (pH = 7.4): 1.1527596
• Log P: 1.1605622
• 摩尔折射率: 92.7241 cm^3
• 极化性: 34.830532 Å^3
• 极化表面积: 95.48 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: 3
• Log P: 0.81
• LOG S: -2.47
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 8