methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 529959
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(Sc2ncccn2)oc(cc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(Cc1ccc(o1)Sc1ncccn1)C)c1ccncn1
• InChI: InChI=1S/C16H17N5OS/c1-12(14-6-9-17-11-20-14)21(2)10-13-4-5-15(22-13)23-16-18-7-3-8-19-16/h3-9,11-12H,10H2,1-2H3
• InChIKey: PDRGOACGNQHDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-methyl-1-pyrimidin-4-yl-N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5548835
• LogD (pH = 7.4): 2.422516
• Log P: 2.4594042
• 摩尔折射率: 90.7879 cm^3
• 极化性: 34.7681 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.69
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6