5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine

• ChemBase编号: 630514
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c(onc1C)c1cnc(NCc2nc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(n1)CNc1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C15H15N5O/c1-10-4-3-5-13(18-10)9-17-14-7-6-12(8-16-14)15-19-11(2)20-21-15/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: AMNOYYFAEBQZTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(6-methylpyridin-2-yl)methyl]pyridin-2-amine
• 别名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.336803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0301256
• LogD (pH = 7.4): 2.156297
• Log P: 2.158112
• 摩尔折射率: 91.2755 cm^3
• 极化性: 30.019953 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.42
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4