7-fluoro-2-methyl-4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 742585
• 分子式: C20H18FN7O
• 平均质量: 391.4016232
• 单一同位素质量: 391.15568645
• SMILES: c12c(N3CCN(C(=O)c4c5c(nc(c4)C)cc(cc5)F)CC3)ncnc1[nH]cn2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C20H18FN7O/c1-12-8-15(14-3-2-13(21)9-16(14)26-12)20(29)28-6-4-27(5-7-28)19-17-18(23-10-22-17)24-11-25-19/h2-3,8-11H,4-7H2,1H3,(H,22,23,24,25)
• InChIKey: NTYXUDLZUIKEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[4-(9H-purin-6-yl)piperazine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 9.839079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.656192
• LogD (pH = 7.4): 1.7611207
• Log P: 1.7658722
• 摩尔折射率: 106.0485 cm^3
• 极化性: 40.450207 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -4.42
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2