N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 627299
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)Cc1ccncc1)C)C
• Canonical SMILES: O=C(Cc1ccncc1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C17H18N4O/c1-12-20-15-9-14(3-4-16(15)21(12)2)11-19-17(22)10-13-5-7-18-8-6-13/h3-9H,10-11H2,1-2H3,(H,19,22)
• InChIKey: VBZRIYNZUAAEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-(pyridin-4-yl)acetamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.276615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3951789
• LogD (pH = 7.4): 1.1438897
• Log P: 1.1675272
• 摩尔折射率: 84.7881 cm^3
• 极化性: 33.59953 Å^3
• 极化表面积: 59.81 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: 0.64
• LOG S: -0.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4