N-[2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)ethyl]-4-methylpyridin-2-amine

• ChemBase编号: 839052
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CNCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNCc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H22N6O/c1-12-6-7-19-15(10-12)20-9-8-18-11-16-21-22-17(24-16)14-5-4-13(2)23(14)3/h4-7,10,18H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: IUCUUDDLSUPKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)ethyl]-4-methylpyridin-2-amine
• IUPAC传统名: N-[2-({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)ethyl]-4-methylpyridin-2-amine
• 别名: N-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-N'-(4-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 摩尔折射率: 106.8235 cm^3
• 极化性: 35.595627 Å^3
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8601591
• LogD (pH = 7.4): 1.0094732
• Log P: 1.1987991

Provided by Chembridge

• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.77