N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 727350
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2nc([nH]c2ccc1)C)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(C(=O)c1cccc2c1nc([nH]2)C)Cc1ccncc1C
• InChI: InChI=1S/C17H18N4O/c1-11-9-18-8-7-13(11)10-21(3)17(22)14-5-4-6-15-16(14)20-12(2)19-15/h4-9H,10H2,1-3H3,(H,19,20)
• InChIKey: OXOSOAJJWCIUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-1,3-benzodiazole-4-carboxamide
• 别名: N,2-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.508982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2305053
• LogD (pH = 7.4): 1.6922482
• Log P: 1.7007833
• 摩尔折射率: 85.7779 cm^3
• 极化性: 33.39306 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -0.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3