N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(diethylamino)acetamide

• ChemBase编号: 365246
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c2c(CNC(=O)CN(CC)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCN(CC(=O)NCc1cccnc1n1cnc2c1cccc2)CC
• InChI: InChI=1S/C19H23N5O/c1-3-23(4-2)13-18(25)21-12-15-8-7-11-20-19(15)24-14-22-16-9-5-6-10-17(16)24/h5-11,14H,3-4,12-13H2,1-2H3,(H,21,25)
• InChIKey: CRZQOUROBOPVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(diethylamino)acetamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-(diethylamino)acetamide
• 别名: N~1~-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-N~2~,N~2~-diethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.404109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58716834
• LogD (pH = 7.4): 1.3237596
• Log P: 2.067653
• 摩尔折射率: 108.9621 cm^3
• 极化性: 38.9905 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.42
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4