4-{7-fluoro-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carbonyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 401308
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cnc(nc2)NC)cc(cc3)F)C(C(=O)N(CC1)C)C
• Canonical SMILES: CNc1ncc(cn1)c1nc2cc(F)ccc2c(c1)C(=O)N1CCN(C(=O)C1C)C
• InChI: InChI=1S/C21H21FN6O2/c1-12-19(29)27(3)6-7-28(12)20(30)16-9-17(13-10-24-21(23-2)25-11-13)26-18-8-14(22)4-5-15(16)18/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,25)
• InChIKey: ZCVUISNUIIVPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-fluoro-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carbonyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-{7-fluoro-2-[2-(methylamino)pyrimidin-5-yl]quinoline-4-carbonyl}-1,3-dimethylpiperazin-2-one
• 别名: 4-({7-fluoro-2-[2-(methylamino)pyrimidin-5-yl]quinolin-4-yl}carbonyl)-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.262287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3478639
• LogD (pH = 7.4): 1.3483503
• Log P: 1.3483565
• 摩尔折射率: 110.8609 cm^3
• 极化性: 43.106483 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.41
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 3