N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 672974
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c1(nc2n(c1)cccn2)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C18H16FN5O2/c19-13-4-1-3-12(7-13)9-24-10-14(8-16(24)25)21-17(26)15-11-23-6-2-5-20-18(23)22-15/h1-7,11,14H,8-10H2,(H,21,26)
• InChIKey: JKVZYFIEFIQPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.526575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37827232
• LogD (pH = 7.4): 0.37828416
• Log P: 0.37828434
• 摩尔折射率: 93.3225 cm^3
• 极化性: 34.273293 Å^3
• 极化表面积: 79.6 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: 0.44
• LOG S: -2.15
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4