5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 395401
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(onc1COC)c1cnc(NCc2cnccc2)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCc1cccnc1
• InChI: InChI=1S/C15H15N5O2/c1-21-10-14-19-15(22-20-14)12-4-5-13(18-9-12)17-8-11-3-2-6-16-7-11/h2-7,9H,8,10H2,1H3,(H,17,18)
• InChIKey: UQGSGDDYVRFAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.33445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3826679
• LogD (pH = 7.4): 1.5660506
• Log P: 1.5687039
• 摩尔折射率: 93.6596 cm^3
• 极化性: 30.877628 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.34
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5