N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 431485
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(C(=O)NC(c2nc3c([nH]2)cccc3)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H22N6O2/c1-13(18-24-14-7-3-4-8-15(14)25-18)23-19(27)16-17(22-10-9-21-16)20(28)26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: WJLOHHVLQITFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.159261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0753895
• LogD (pH = 7.4): 1.1832887
• Log P: 1.1849385
• 摩尔折射率: 103.3331 cm^3
• 极化性: 40.293896 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.6
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4