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

• ChemBase编号: 702917
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C19H20ClN5O/c1-13-5-3-4-6-17(13)23-7-8-25(14(2)10-23)18(26)16-12-24-11-15(20)9-21-19(24)22-16/h3-6,9,11-12,14H,7-8,10H2,1-2H3
• InChIKey: DLLGYVBEESNIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 6-chloro-2-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7549605
• LogD (pH = 7.4): 2.763311
• Log P: 2.7634184
• 摩尔折射率: 104.1028 cm^3
• 极化性: 38.13825 Å^3
• 极化表面积: 53.74 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: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2