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

• ChemBase编号: 498894
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2nc(C(=O)N)cnc2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNc1cncc(n1)C(=O)N
• InChI: InChI=1S/C22H25N7O/c1-16-5-2-3-7-19(16)28-9-11-29(12-10-28)22-17(6-4-8-25-22)13-26-20-15-24-14-18(27-20)21(23)30/h2-8,14-15H,9-13H2,1H3,(H2,23,30)(H,26,27)
• InChIKey: FKXUAZIKNRIHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyrazine-2-carboxamide
• IUPAC传统名: 6-[({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]pyrazine-2-carboxamide
• 别名: 6-[({2-[4-(2-methylphenyl)piperazin-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: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6196377
• LogD (pH = 7.4): 2.2795126
• Log P: 2.3025906
• 摩尔折射率: 119.7455 cm^3
• 极化性: 43.330677 Å^3
• 极化表面积: 100.27 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.89
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6