4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 863945
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O2/c1-13-12-21-14(2)19(22-13)24-7-9-25(10-8-24)20(27)16-11-18(26)23-17-6-4-3-5-15(16)17/h3-6,11-12H,7-10H2,1-2H3,(H,23,26)
• InChIKey: OXFBVGCZFRUCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.376852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8881669
• LogD (pH = 7.4): 0.8887243
• Log P: 0.88873184
• 摩尔折射率: 104.6253 cm^3
• 极化性: 38.31443 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: 0.99
• LOG S: -2.69
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2