3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 688277
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H20N4O2/c1-23(13-16-11-21-19-5-3-4-8-24(16)19)12-15-9-14-10-17(26-2)6-7-18(14)22-20(15)25/h3-11H,12-13H2,1-2H3,(H,22,25)
• InChIKey: CPPASQUMGTUNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-6-methoxy-1H-quinolin-2-one
• 别名: 3-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• 极化性: 38.26675 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.072656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46646208
• LogD (pH = 7.4): 1.2805368
• Log P: 1.6937748
• 摩尔折射率: 103.9695 cm^3

Provided by Chembridge

• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.98