N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 775940
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(C(=O)NCC(c2cc(ccc2)C)N(C)C)c(nc[nH]1)C
• Canonical SMILES: Cc1cccc(c1)C(N(C)C)CNC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H22N4O/c1-11-6-5-7-13(8-11)14(20(3)4)9-17-16(21)15-12(2)18-10-19-15/h5-8,10,14H,9H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: UDKHMGOFOZLIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5502831
• LogD (pH = 7.4): 0.3554654
• Log P: 1.2967695
• 摩尔折射率: 84.8 cm^3
• 极化性: 31.994411 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.19
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5