6-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 702023
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H21N7O/c20-19(27)17-11-22-12-18(23-17)25-9-7-24(8-10-25)13-15-1-3-16(4-2-15)26-6-5-21-14-26/h1-6,11-12,14H,7-10,13H2,(H2,20,27)
• InChIKey: OFSUJJYEOLZRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-(1H-imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-{[4-(imidazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• 别名: 6-{4-[4-(1H-imidazol-1-yl)benzyl]piperazin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6527107
• LogD (pH = 7.4): 0.41220486
• Log P: 0.81165016
• 摩尔折射率: 113.8038 cm^3
• 极化性: 39.19805 Å^3
• 极化表面积: 93.17 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: 1
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5