N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 641111
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12C(C(=O)NCCc3nc(cc(n3)C)C)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H22N4O3/c1-11-8-12(2)22-17(21-11)6-7-20-19(25)15-10-18(24)23-16-5-4-13(26-3)9-14(15)16/h4-5,8-9,15H,6-7,10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: CUDCUZLHSGMUNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.151373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9289144
• LogD (pH = 7.4): 0.9296672
• Log P: 0.92967683
• 摩尔折射率: 98.2779 cm^3
• 极化性: 36.921623 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.32
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5