6-ethyl-2-[4-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 654660
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccc(CN2CCN(CCn3cncc3)CC2)cc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C22H28N6O/c1-2-20-15-21(29)25-22(24-20)19-5-3-18(4-6-19)16-27-12-9-26(10-13-27)11-14-28-8-7-23-17-28/h3-8,15,17H,2,9-14,16H2,1H3,(H,24,25,29)
• InChIKey: OFIIOWWKPAAAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-[4-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-ethyl-2-[4-({4-[2-(imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-ethyl-2-[4-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.128266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1983647
• LogD (pH = 7.4): 0.86388355
• Log P: 1.4758584
• 摩尔折射率: 116.8966 cm^3
• 极化性: 43.86936 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.63
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7