2-{4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 704582
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2nc3c([nH]2)c(c(cc3)C)C)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H24N6O/c1-13-5-6-16-18(14(13)2)24-17(23-16)12-25-8-10-26(11-9-25)20-15(19(21)27)4-3-7-22-20/h3-7H,8-12H2,1-2H3,(H2,21,27)(H,23,24)
• InChIKey: GTGBIGHEDAZTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 12.065092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4753283
• LogD (pH = 7.4): 2.238544
• Log P: 2.266575
• 摩尔折射率: 106.7042 cm^3
• 极化性: 40.84515 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: 1.89
• LOG S: -3.47
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4