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

• ChemBase编号: 711247
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2c3c(nc(c2)c2cncnc2)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)c1cncnc1
• InChI: InChI=1S/C22H23N5O2/c1-13-5-6-17-18(22(29)27-8-7-26(4)21(28)15(27)3)9-19(25-20(17)14(13)2)16-10-23-12-24-11-16/h5-6,9-12,15H,7-8H2,1-4H3
• InChIKey: XRBMEMMDKRUHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[7,8-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carbonyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-[(7,8-dimethyl-2-pyrimidin-5-ylquinolin-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): 2.080857
• LogD (pH = 7.4): 2.0809321
• Log P: 2.080933
• 摩尔折射率: 110.5871 cm^3
• 极化性: 44.01247 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: 2.58
• LOG S: -4.25
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2