N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 622140
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cn2c(n1)nccc2)C)Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-3-24-15-6-5-13(18)9-12(15)10-21(2)16(23)14-11-22-8-4-7-19-17(22)20-14/h4-9,11H,3,10H2,1-2H3
• InChIKey: RIUNHVXSGWXHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methylimidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0187802
• LogD (pH = 7.4): 2.018792
• Log P: 2.0187922
• 摩尔折射率: 93.9186 cm^3
• 极化性: 34.777042 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5