4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 319267
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CCN(c3nc(cc(n3)C)C)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C21H23N5O2/c1-13-4-5-18-16(10-13)17(12-19(27)24-18)20(28)25-6-8-26(9-7-25)21-22-14(2)11-15(3)23-21/h4-5,10-12H,6-9H2,1-3H3,(H,24,27)
• InChIKey: GBHNIJAEYQYHIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8868423
• LogD (pH = 7.4): 1.9967136
• Log P: 1.9983163
• 摩尔折射率: 110.2771 cm^3
• 极化性: 40.076313 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2