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

• ChemBase编号: 578596
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(onc1C)c1cnc(N(Cc2cn(nc2)C)CC)cc1
• Canonical SMILES: CCN(c1ccc(cn1)c1onc(n1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H18N6O/c1-4-21(10-12-7-17-20(3)9-12)14-6-5-13(8-16-14)15-18-11(2)19-22-15/h5-9H,4,10H2,1-3H3
• InChIKey: OIPOMWQVZXFUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2933931
• LogD (pH = 7.4): 2.3692803
• Log P: 2.3703432
• 摩尔折射率: 107.2499 cm^3
• 极化性: 31.413935 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.64
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4