N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 578766
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2ncc[nH]2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-23(13-14-6-3-2-4-7-14)17-15(8-5-9-21-17)12-22-18(24)16-19-10-11-20-16/h2-11H,12-13H2,1H3,(H,19,20)(H,22,24)
• InChIKey: IWDCNFGHPGZOHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.860511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.549474
• LogD (pH = 7.4): 2.2152565
• Log P: 2.2404122
• 摩尔折射率: 94.2755 cm^3
• 极化性: 34.93318 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: -3.44
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6