2-{2-[2-(4-chlorophenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 428133
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: n1(c(c2cnc(nc2)c2ccc(cc2)Cl)ncc1)CC(=O)N1CCNCC1
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)c1nccn1CC(=O)N1CCNCC1
• InChI: InChI=1S/C19H19ClN6O/c20-16-3-1-14(2-4-16)18-23-11-15(12-24-18)19-22-7-10-26(19)13-17(27)25-8-5-21-6-9-25/h1-4,7,10-12,21H,5-6,8-9,13H2
• InChIKey: JNIIFTHSXCJIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-chlorophenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[2-(4-chlorophenyl)pyrimidin-5-yl]imidazol-1-yl}-1-(piperazin-1-yl)ethanone
• 别名: 2-(4-chlorophenyl)-5-[1-(2-oxo-2-piperazin-1-ylethyl)-1H-imidazol-2-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9321929
• LogD (pH = 7.4): 1.1473947
• Log P: 1.7160803
• 摩尔折射率: 124.3469 cm^3
• 极化性: 40.822514 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.28
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4