6-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyrazine-2-carboxamide

• ChemBase编号: 665047
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNc2nc(C(=O)N)cnc2)cccn1
• Canonical SMILES: NC(=O)c1cncc(n1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H22N8O/c21-19(29)16-13-22-14-17(26-16)25-12-15-4-3-7-24-20(15)28-10-8-27(9-11-28)18-5-1-2-6-23-18/h1-7,13-14H,8-12H2,(H2,21,29)(H,25,26)
• InChIKey: APAULMIYDJDMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyrazine-2-carboxamide
• IUPAC传统名: 6-[({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyrazine-2-carboxamide
• 别名: 6-({[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}amino)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206945
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.3810409
• LogD (pH = 7.4): 1.1009849
• Log P: 1.1659542
• 摩尔折射率: 112.8609 cm^3
• 极化性: 40.683777 Å^3
• 极化表面积: 113.16 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.63
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 6