N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase编号: 625557
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12nc([nH]c2cccc1C(=O)NCc1c(nccc1)N(CC)CC)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cccc2c1nc([nH]2)C)CC
• InChI: InChI=1S/C19H23N5O/c1-4-24(5-2)18-14(8-7-11-20-18)12-21-19(25)15-9-6-10-16-17(15)23-13(3)22-16/h6-11H,4-5,12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: GGHZBOMJSZTHRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.529601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4797816
• LogD (pH = 7.4): 2.3518384
• Log P: 2.3798032
• 摩尔折射率: 100.0793 cm^3
• 极化性: 38.2906 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.85
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6