2-cyclopropyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 576961
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cnc([nH]c1=O)C1CC1)ccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-5-6-13-3-2-4-16(17(13)23-12)27-10-9-21-19(25)15-11-22-18(14-7-8-14)24-20(15)26/h2-6,11,14H,7-10H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: QSZLYGQWMTYEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2037231
• LogD (pH = 7.4): 1.196992
• Log P: 1.2077632
• 摩尔折射率: 98.6071 cm^3
• 极化性: 39.245895 Å^3
• 极化表面积: 92.68 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.28
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6