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

• ChemBase编号: 344981
• 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)C)CC)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1nccn1C)CC
• InChI: InChI=1S/C16H20N6O2/c1-4-22(10-15-17-7-8-21(15)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: UZOICGIWQYPKAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4005917
• LogD (pH = 7.4): 2.0250328
• Log P: 2.044093
• 摩尔折射率: 101.9784 cm^3
• 极化性: 34.0472 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: -3.39
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5