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

• ChemBase编号: 533800
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1COC)c1cnc(N(CCn2c(ncc2)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C16H20N6O2/c1-12-17-6-7-22(12)9-8-21(2)15-5-4-13(10-18-15)16-19-14(11-23-3)20-24-16/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: XYWUEVBZJNDEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6168597
• LogD (pH = 7.4): 1.5557555
• Log P: 1.8048129
• 摩尔折射率: 101.8199 cm^3
• 极化性: 33.97418 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: 0.8
• LOG S: -3.41
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6