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

• ChemBase编号: 723623
• 分子式: C18H15FN6O
• 平均质量: 350.3497032
• 单一同位素质量: 350.12913735
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C18H15FN6O/c1-12-16(24-7-3-6-20-18(24)23-12)17(26)21-9-13-10-22-25(11-13)15-5-2-4-14(19)8-15/h2-8,10-11H,9H2,1H3,(H,21,26)
• InChIKey: WUFDKRIJVPGTKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.666331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8858666
• LogD (pH = 7.4): 0.8859747
• Log P: 0.88597614
• 摩尔折射率: 96.4244 cm^3
• 极化性: 35.21152 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4