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

• ChemBase编号: 686704
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n1c(onc1COC)c1cnc(NCCSc2n(ccn2)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCCSc1nccn1C
• InChI: InChI=1S/C15H18N6O2S/c1-21-7-5-17-15(21)24-8-6-16-12-4-3-11(9-18-12)14-19-13(10-22-2)20-23-14/h3-5,7,9H,6,8,10H2,1-2H3,(H,16,18)
• InChIKey: OSHIPOHBDRVNIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.640064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7314728
• LogD (pH = 7.4): 2.0310225
• Log P: 2.0357533
• 摩尔折射率: 105.5798 cm^3
• 极化性: 35.28587 Å^3
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.55
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 7