3-(3-hydroxy-3-methylbutyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}benzamide

• ChemBase编号: 373430
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12nc(cn1cccn2)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C19H22N4O2/c1-19(2,25)8-7-14-5-3-6-15(11-14)17(24)21-12-16-13-23-10-4-9-20-18(23)22-16/h3-6,9-11,13,25H,7-8,12H2,1-2H3,(H,21,24)
• InChIKey: MCGLLUDLCJXSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.732058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3494118
• LogD (pH = 7.4): 1.3505732
• Log P: 1.3505881
• 摩尔折射率: 98.084 cm^3
• 极化性: 36.423206 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.94
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6