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

• ChemBase编号: 425997
• 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)c2cnc(nc2)C)c(ccc3)C)C(C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN(C1C)C(=O)c1cc(nc2c1cccc2C)c1cnc(nc1)C
• InChI: InChI=1S/C22H23N5O2/c1-13-6-5-7-17-18(22(29)27-9-8-26(4)21(28)14(27)2)10-19(25-20(13)17)16-11-23-15(3)24-12-16/h5-7,10-12,14H,8-9H2,1-4H3
• InChIKey: RDCTWVRKGHOTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[8-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-[8-methyl-2-(2-methylpyrimidin-5-yl)quinoline-4-carbonyl]piperazin-2-one
• 别名: 1,3-dimethyl-4-{[8-methyl-2-(2-methylpyrimidin-5-yl)quinolin-4-yl]carbonyl}piperazin-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): 2.0559452
• LogD (pH = 7.4): 2.0560684
• Log P: 2.0560699
• 摩尔折射率: 110.1703 cm^3
• 极化性: 44.012684 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: 2.63
• LOG S: -4.29
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 2