5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(pyrazin-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 356673
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(onc1Cc1ccccc1)c1cnc(N(Cc2nccnc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)Cc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C20H18N6O/c1-26(14-17-13-21-9-10-22-17)19-8-7-16(12-23-19)20-24-18(25-27-20)11-15-5-3-2-4-6-15/h2-10,12-13H,11,14H2,1H3
• InChIKey: CHRIGGOKUPNGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(pyrazin-2-ylmethyl)pyridin-2-amine
• 别名: 5-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-(2-pyrazinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0960586
• LogD (pH = 7.4): 3.1744246
• Log P: 3.175526
• 摩尔折射率: 113.4838 cm^3
• 极化性: 38.791058 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.1
• LOG S: -4.5
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6