N-(6-cyanopyridin-3-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 635780
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C17H19N7O/c1-12-10-19-13(2)16(21-12)23-5-7-24(8-6-23)17(25)22-15-4-3-14(9-18)20-11-15/h3-4,10-11H,5-8H2,1-2H3,(H,22,25)
• InChIKey: ZEQHEXKMXMFSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-cyanopyridin-3-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(6-cyanopyridin-3-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(6-cyanopyridin-3-yl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.008401
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.50856334
• LogD (pH = 7.4): 0.50911236
• Log P: 0.50912964
• 摩尔折射率: 94.3151 cm^3
• 极化性: 34.583256 Å^3
• 极化表面积: 98.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.65
• 极化表面积: 98.04 Å^2
• 可自由旋转的化学键: 2