N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 635885
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1COC)c1cnc(N(Cc2n(ccn2)CC)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C16H20N6O2/c1-4-22-8-7-17-15(22)10-21(2)14-6-5-12(9-18-14)16-19-13(11-23-3)20-24-16/h5-9H,4,10-11H2,1-3H3
• InChIKey: NESPCNPTGHRXGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4109844
• LogD (pH = 7.4): 2.025985
• Log P: 2.044093
• 摩尔折射率: 101.9784 cm^3
• 极化性: 34.047054 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.87
• LOG S: -3.27
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5