N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 795281
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(nc[nH]1)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1[nH]cnc1C)CC
• InChI: InChI=1S/C15H21N5O/c1-4-20(5-2)14-12(7-6-8-16-14)9-17-15(21)13-11(3)18-10-19-13/h6-8,10H,4-5,9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: IIMCEBNKCIPUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06638618
• LogD (pH = 7.4): 0.8764952
• Log P: 0.9033814
• 摩尔折射率: 84.1519 cm^3
• 极化性: 30.793627 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: 2.22
• LOG S: -3.19
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6