6-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 663940
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CCNCC2)cc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C21H21ClN4O/c22-18-4-2-1-3-17(18)19-13-20(27)25-21(24-19)16-7-5-15(6-8-16)14-26-11-9-23-10-12-26/h1-8,13,23H,9-12,14H2,(H,24,25,27)
• InChIKey: OCXFARZPJQMGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-chlorophenyl)-2-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.668421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5273357
• LogD (pH = 7.4): 0.8616379
• Log P: 1.927952
• 摩尔折射率: 109.8062 cm^3
• 极化性: 41.70537 Å^3
• 极化表面积: 56.73 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.64
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4