5-hydroxy-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 538152
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c([nH]c2c1cc(cc2)C)CNC(=O)c1ncc(nc1)O
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C14H13N5O2/c1-8-2-3-9-10(4-8)19-12(18-9)6-17-14(21)11-5-16-13(20)7-15-11/h2-5,7H,6H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: QKTZVLHDIKSIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.702478
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6118218
• LogD (pH = 7.4): 0.8791972
• Log P: 0.886279
• 摩尔折射率: 75.533 cm^3
• 极化性: 29.50489 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.04
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3