4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}benzamide

• ChemBase编号: 400847
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12nc(cn1cccn2)CNC(=O)c1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C20H20N6O/c1-14-10-15(2)26(24-14)12-16-4-6-17(7-5-16)19(27)22-11-18-13-25-9-3-8-21-20(25)23-18/h3-10,13H,11-12H2,1-2H3,(H,22,27)
• InChIKey: YVGDJLUVWNQWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.847379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.166877
• LogD (pH = 7.4): 1.1707711
• Log P: 1.170821
• 摩尔折射率: 116.1123 cm^3
• 极化性: 38.360165 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: 1.62
• LOG S: -3.21
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5