1-methyl-3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 588760
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)c1n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H21N5O/c1-15-14-22-8-7-18(15)23-9-11-26-12-10-24-20(26)17-13-16-5-3-4-6-19(16)25(2)21(17)27/h3-8,10,12-14H,9,11H2,1-2H3,(H,22,23)
• InChIKey: MSEQPEILEOCQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}imidazol-2-yl)quinolin-2-one
• 别名: 1-methyl-3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1945425
• LogD (pH = 7.4): 1.2502074
• Log P: 2.182295
• 摩尔折射率: 107.343 cm^3
• 极化性: 39.67053 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.39
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5