4-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 488694
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cnc(nc2)C)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)C
• InChI: InChI=1S/C23H25N5O2/c1-13-6-7-18-19(23(30)28-9-8-27(5)22(29)15(28)3)10-20(26-21(18)14(13)2)17-11-24-16(4)25-12-17/h6-7,10-12,15H,8-9H2,1-5H3
• InChIKey: PTFUYBZHBYWGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-{[7,8-dimethyl-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]carbonyl}-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.664223
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5556993
• LogD (pH = 7.4): 2.5558746
• Log P: 2.5558767
• 摩尔折射率: 115.2115 cm^3
• 极化性: 45.776726 Å^3
• 极化表面积: 79.29 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: 0
• Log P: 3.08
• LOG S: -4.77
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2