4-[2-(2-aminopyrimidin-5-yl)-7,8-dimethylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 755406
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cnc(nc2)N)c(c(cc3)C)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnc(nc1)N
• InChI: InChI=1S/C22H24N6O2/c1-12-5-6-16-17(21(30)28-8-7-27(4)20(29)14(28)3)9-18(26-19(16)13(12)2)15-10-24-22(23)25-11-15/h5-6,9-11,14H,7-8H2,1-4H3,(H2,23,24,25)
• InChIKey: QBZNRJUEDGYJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-aminopyrimidin-5-yl)-7,8-dimethylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-aminopyrimidin-5-yl)-7,8-dimethylquinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[2-(2-aminopyrimidin-5-yl)-7,8-dimethylquinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.310488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9299555
• LogD (pH = 7.4): 1.9307827
• Log P: 1.9307932
• 摩尔折射率: 115.2335 cm^3
• 极化性: 45.139454 Å^3
• 极化表面积: 105.31 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: 2.6
• LOG S: -4.37
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 2