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

• ChemBase编号: 402747
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-16-12-24-19(14-23-16)15-26-20-11-10-18(13-25-20)22-27-21(28-29-22)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-14H,5,8-9,15H2,1H3,(H,25,26)
• InChIKey: ICSWQQMADMJJAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.245113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4609764
• LogD (pH = 7.4): 3.5693583
• Log P: 3.5709407
• 摩尔折射率: 123.0425 cm^3
• 极化性: 42.325665 Å^3
• 极化表面积: 89.62 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: 1
• Log P: 3.78
• LOG S: -5.25
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 8