N-[2-(1H-imidazol-4-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 380077
• 分子式: C12H12N6O
• 平均质量: 256.26328
• 单一同位素质量: 256.10725903
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H12N6O/c19-11(14-4-2-9-6-13-8-16-9)10-7-18-5-1-3-15-12(18)17-10/h1,3,5-8H,2,4H2,(H,13,16)(H,14,19)
• InChIKey: OVXXQTBOFCURKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.597161
• LogD (pH = 7.4): -0.8600773
• Log P: -0.8080507
• 摩尔折射率: 70.1373 cm^3
• 极化性: 25.387552 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: -0.9
• LOG S: -1.61
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4