methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 442143
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(Sc2ncccn2)oc(cc1)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C15H16N4OS2/c1-11(14-16-8-9-21-14)19(2)10-12-4-5-13(20-12)22-15-17-6-3-7-18-15/h3-9,11H,10H2,1-2H3
• InChIKey: AZDLTFTVYLZQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-methyl-N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0988894
• LogD (pH = 7.4): 2.9936266
• Log P: 3.033402
• 摩尔折射率: 89.1812 cm^3
• 极化性: 34.347977 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.41
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6