2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 504829
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: n1c([nH]c2c1cc(C(=O)NCc1ncc(nc1)C)cc2)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C15H15N5O/c1-9-6-17-12(7-16-9)8-18-15(21)11-3-4-13-14(5-11)20-10(2)19-13/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: PFBWXSHRSFPASY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.209986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32910725
• LogD (pH = 7.4): -0.046452034
• Log P: -0.041144587
• 摩尔折射率: 77.7524 cm^3
• 极化性: 30.64341 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.79
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3