5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 518181
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)c2ncc(nc2)O)cccn1
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H24N6O2/c1-16-5-2-3-7-19(16)27-9-11-28(12-10-27)21-17(6-4-8-23-21)13-26-22(30)18-14-25-20(29)15-24-18/h2-8,14-15H,9-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: WPWBMWHUHNVZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.70874
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0671842
• LogD (pH = 7.4): 2.7247653
• Log P: 2.7499232
• 摩尔折射率: 116.4293 cm^3
• 极化性: 42.80703 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.69
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5