N-methyl-2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)butanamide

• ChemBase编号: 712569
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2n(cnc2c2ccccc2)C(C(=O)NC)CC)c2n(nc1)cccn2
• Canonical SMILES: CNC(=O)C(n1cnc(c1c1cnn2c1nccc2)c1ccccc1)CC
• InChI: InChI=1S/C20H20N6O/c1-3-16(20(27)21-2)25-13-23-17(14-8-5-4-6-9-14)18(25)15-12-24-26-11-7-10-22-19(15)26/h4-13,16H,3H2,1-2H3,(H,21,27)
• InChIKey: LMFQZYLLYSZOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)butanamide
• IUPAC传统名: N-methyl-2-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)butanamide
• 别名: N-methyl-2-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-yl-1H-imidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.413376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2743578
• LogD (pH = 7.4): 2.3435109
• Log P: 2.3444843
• 摩尔折射率: 113.2244 cm^3
• 极化性: 41.54727 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5