2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 673598
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2nc([nH]c2)C)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H20N6O/c1-11-18-9-12(19-11)10-20-5-7-21(8-6-20)15-13(14(16)22)3-2-4-17-15/h2-4,9H,5-8,10H2,1H3,(H2,16,22)(H,18,19)
• InChIKey: INBVUXFOVCHCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.26628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4661273
• LogD (pH = 7.4): -0.15688607
• Log P: -0.033625633
• 摩尔折射率: 85.2576 cm^3
• 极化性: 31.595018 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.23
• LOG S: -1.65
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4