{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase编号: 834382
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCc1nc(sc1)c1ncccn1
• Canonical SMILES: Cc1ccc(n1C)c1nnc(o1)CNCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H17N7OS/c1-11-4-5-13(24(11)2)16-23-22-14(25-16)9-18-8-12-10-26-17(21-12)15-19-6-3-7-20-15/h3-7,10,18H,8-9H2,1-2H3
• InChIKey: TTXAVRZQSUTBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC传统名: {[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}({[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• 别名: 1-[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8665589
• LogD (pH = 7.4): 1.2067956
• Log P: 1.2134329
• 摩尔折射率: 130.6825 cm^3
• 极化性: 37.39549 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: -0.79
• LOG S: -1.51
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6