N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 672841
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: C(=O)(c1ncc[nH]1)N(C(Cc1ncccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1ncc[nH]1)C)Cc1ccccn1
• InChI: InChI=1S/C13H16N4O/c1-10(9-11-5-3-4-6-14-11)17(2)13(18)12-15-7-8-16-12/h3-8,10H,9H2,1-2H3,(H,15,16)
• InChIKey: ISZLSIDZBQVAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]-1H-imidazole-2-carboxamide
• 别名: N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.825229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7266103
• LogD (pH = 7.4): 0.77000254
• Log P: 0.77217346
• 摩尔折射率: 68.4135 cm^3
• 极化性: 26.05118 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: 0.002
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4