N-[2-(3,4-dimethylphenoxy)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 749145
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCOc1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H18N4O2/c1-12-4-5-14(10-13(12)2)23-9-7-18-16(22)15-11-21-8-3-6-19-17(21)20-15/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,22)
• InChIKey: WZNMUSNLSIPVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethylphenoxy)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethylphenoxy)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(3,4-dimethylphenoxy)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.938342
• LogD (pH = 7.4): 1.9383538
• Log P: 1.938354
• 摩尔折射率: 89.0273 cm^3
• 极化性: 32.73978 Å^3
• 极化表面积: 68.52 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: 2.95
• LOG S: -3.98
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5