N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 702567
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H22N6O/c1-12-14(23-8-5-6-19-16(23)20-12)15(24)21-13(17(2,3)4)10-22-9-7-18-11-22/h5-9,11,13H,10H2,1-4H3,(H,21,24)
• InChIKey: OEWAGHXIYHPIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.878267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.009544412
• LogD (pH = 7.4): 0.45490372
• Log P: 0.5219806
• 摩尔折射率: 92.9867 cm^3
• 极化性: 34.484547 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.77
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5