N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 493360
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H16N6O2/c26-17-8-7-15(14-5-2-1-3-6-14)23-25(17)12-10-20-18(27)16-13-24-11-4-9-21-19(24)22-16/h1-9,11,13H,10,12H2,(H,20,27)
• InChIKey: VCKVMCCGQWKTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.435822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67948323
• LogD (pH = 7.4): 0.6794951
• Log P: 0.6794953
• 摩尔折射率: 102.0238 cm^3
• 极化性: 36.87035 Å^3
• 极化表面积: 91.96 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.39
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 5