N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 584924
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(C(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C16H16N4O3/c1-19(9-11-4-5-14(23-2)13(21)8-11)15(22)12-10-20-7-3-6-17-16(20)18-12/h3-8,10,21H,9H2,1-2H3
• InChIKey: LEEYUDLNUFEBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(3-hydroxy-4-methoxybenzyl)-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.850204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75434303
• LogD (pH = 7.4): 0.7528468
• Log P: 0.7543742
• 摩尔折射率: 86.3461 cm^3
• 极化性: 31.681158 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.83
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3