4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 369626
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cn2c(n1)ncc(c2)Cl
• InChI: InChI=1S/C18H16ClN5O2/c1-12-2-4-14(5-3-12)24-7-6-22(11-16(24)25)17(26)15-10-23-9-13(19)8-20-18(23)21-15/h2-5,8-10H,6-7,11H2,1H3
• InChIKey: RSPCKHBORIIYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2134238
• LogD (pH = 7.4): 1.2134299
• Log P: 1.21343
• 摩尔折射率: 98.6442 cm^3
• 极化性: 36.398094 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.9
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2