4-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]-1-phenylpyrrolidin-2-one

• ChemBase编号: 368362
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n12c(nc(c1)CNC1CC(=O)N(C1)c1ccccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CNC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-14-7-8-18-21-16(12-22(18)11-14)10-20-15-9-19(24)23(13-15)17-5-3-2-4-6-17/h2-8,11-12,15,20H,9-10,13H2,1H3
• InChIKey: TZYHKOSTRKYLRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]-1-phenylpyrrolidin-2-one
• 别名: 4-{[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-1-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.941542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1849188
• LogD (pH = 7.4): 1.4358603
• Log P: 1.8143977
• 摩尔折射率: 93.5818 cm^3
• 极化性: 35.84405 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.44
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4