N-{7-methoxy-2-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-6-yl}propanamide

• ChemBase编号: 664414
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12c(C(c3nc(ncc3)C(C)C)CC(=O)N1)cc(NC(=O)CC)c(c2)OC
• Canonical SMILES: CCC(=O)Nc1cc2c(cc1OC)NC(=O)CC2c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H24N4O3/c1-5-18(25)23-16-8-12-13(14-6-7-21-20(24-14)11(2)3)9-19(26)22-15(12)10-17(16)27-4/h6-8,10-11,13H,5,9H2,1-4H3,(H,22,26)(H,23,25)
• InChIKey: BINDXHQXPKRWLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-methoxy-2-oxo-4-[2-(propan-2-yl)pyrimidin-4-yl]-1,2,3,4-tetrahydroquinolin-6-yl}propanamide
• IUPAC传统名: N-[4-(2-isopropylpyrimidin-4-yl)-7-methoxy-2-oxo-3,4-dihydro-1H-quinolin-6-yl]propanamide
• 别名: N-[4-(2-isopropylpyrimidin-4-yl)-7-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.495065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7349124
• LogD (pH = 7.4): 2.7350242
• Log P: 2.735029
• 摩尔折射率: 104.8748 cm^3
• 极化性: 38.82269 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: 0.91
• LOG S: -2.66
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5