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

• ChemBase编号: 486402
• 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)CCn1nccc1)c1ccc(CN2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H28N6O/c1-2-26-12-14-27(15-13-26)17-18-4-6-19(7-5-18)22-24-20(16-21(29)25-22)8-11-28-10-3-9-23-28/h3-7,9-10,16H,2,8,11-15,17H2,1H3,(H,24,25,29)
• InChIKey: QEUNRCIVMVRFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.181803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2783043
• LogD (pH = 7.4): 0.46018496
• Log P: 1.2760252
• 摩尔折射率: 128.2899 cm^3
• 极化性: 43.86349 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: 1.86
• LOG S: -3.65
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7