N-[(5-methylpyrazin-2-yl)methyl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 611604
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1C(C)C)c1cnc(NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C16H18N6O/c1-10(2)15-21-16(23-22-15)12-4-5-14(19-7-12)20-9-13-8-17-11(3)6-18-13/h4-8,10H,9H2,1-3H3,(H,19,20)
• InChIKey: CNBIFEYYLPVYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[(5-methyl-2-pyrazinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.244335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0000453
• LogD (pH = 7.4): 2.1083944
• Log P: 2.1099763
• 摩尔折射率: 98.32 cm^3
• 极化性: 32.815 Å^3
• 极化表面积: 89.62 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: 1
• Log P: 1.44
• LOG S: -4.76
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4