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

• ChemBase编号: 659336
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: C(=O)(N(C(Cc1ncccc1)C)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: CC(N(C(=O)c1ccc2c(c1)nc[nH]2)C)Cc1ccccn1
• InChI: InChI=1S/C17H18N4O/c1-12(9-14-5-3-4-8-18-14)21(2)17(22)13-6-7-15-16(10-13)20-11-19-15/h3-8,10-12H,9H2,1-2H3,(H,19,20)
• InChIKey: IPGVEPFOFZIMMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.749024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6611037
• LogD (pH = 7.4): 1.7973878
• Log P: 1.7993568
• 摩尔折射率: 84.892 cm^3
• 极化性: 33.549694 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4