2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide

• ChemBase编号: 687664
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(c(C(=O)NCCOc2c3nc(ccc3ccc2)C)cnc1C(C)(C)C)O
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnc(nc1O)C(C)(C)C)ccc2
• InChI: InChI=1S/C21H24N4O3/c1-13-8-9-14-6-5-7-16(17(14)24-13)28-11-10-22-18(26)15-12-23-20(21(2,3)4)25-19(15)27/h5-9,12H,10-11H2,1-4H3,(H,22,26)(H,23,25,27)
• InChIKey: KWIAMEMSIGWGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.886875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2901325
• LogD (pH = 7.4): 4.2938523
• Log P: 4.2940397
• 摩尔折射率: 106.3836 cm^3
• 极化性: 41.604782 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6