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

• ChemBase编号: 452982
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C20H20N4O/c1-14-6-7-18-15(9-14)10-16(20(25)22-18)12-23(2)13-17-11-21-19-5-3-4-8-24(17)19/h3-11H,12-13H2,1-2H3,(H,22,25)
• InChIKey: QHEOBRUWHDHWFW-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-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-6-methyl-1H-quinolin-2-one
• 别名: 3-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18347806
• LogD (pH = 7.4): 1.9379972
• Log P: 2.3648674
• 摩尔折射率: 102.5475 cm^3
• 极化性: 37.522255 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: 3.07
• LOG S: -4.25
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4