N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 578088
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12nc(cn1cccn2)CNC(=O)c1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C18H16N6O2/c1-26-16-6-3-2-5-15(16)24-11-13(9-21-24)17(25)20-10-14-12-23-8-4-7-19-18(23)22-14/h2-9,11-12H,10H2,1H3,(H,20,25)
• InChIKey: PLAFOPTWNNXHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.109025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6145222
• LogD (pH = 7.4): 0.61568785
• Log P: 0.6157035
• 摩尔折射率: 97.68 cm^3
• 极化性: 36.286644 Å^3
• 极化表面积: 86.34 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: 1.81
• LOG S: -3.29
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5