N-{2-[2-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 723235
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCCc1nc([nH]c(=O)c1)CC(C)C
• Canonical SMILES: CC(Cc1nc(CCNC(=O)c2cc3CCCCc3[nH]c2=O)cc(=O)[nH]1)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)9-17-22-14(11-18(25)24-17)7-8-21-19(26)15-10-13-5-3-4-6-16(13)23-20(15)27/h10-12H,3-9H2,1-2H3,(H,21,26)(H,23,27)(H,22,24,25)
• InChIKey: CJSGPYGJUNUCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methylpropyl)-6-oxo-1,6-dihydropyrimidin-4-yl]ethyl}-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{2-[2-(2-methylpropyl)-6-oxo-1H-pyrimidin-4-yl]ethyl}-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-[2-(2-isobutyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.245588
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6262867
• LogD (pH = 7.4): 0.62092763
• Log P: 0.6263768
• 摩尔折射率: 105.3555 cm^3
• 极化性: 39.029377 Å^3
• 极化表面积: 99.66 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: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 6