N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 349668
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1cn(nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H18N6O2/c1-13-17(24-8-4-7-20-19(24)23-13)18(26)21-10-14-11-22-25(12-14)15-5-3-6-16(9-15)27-2/h3-9,11-12H,10H2,1-2H3,(H,21,26)
• InChIKey: DCSJXAMKLNTPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5854934
• LogD (pH = 7.4): 0.5856015
• Log P: 0.58560294
• 摩尔折射率: 102.6712 cm^3
• 极化性: 38.04878 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: 2.2
• LOG S: -3.72
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5