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

• ChemBase编号: 409071
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1c(onc1CCOC)c1cnc(N(CCc2cn(nc2)C)C)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H22N6O2/c1-22(8-6-13-10-19-23(2)12-13)16-5-4-14(11-18-16)17-20-15(21-25-17)7-9-24-3/h4-5,10-12H,6-9H2,1-3H3
• InChIKey: PKGOKDAPQLXRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1657825
• LogD (pH = 7.4): 2.2548018
• Log P: 2.2560692
• 摩尔折射率: 118.4091 cm^3
• 极化性: 35.72695 Å^3
• 极化表面积: 82.1 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 8