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

• ChemBase编号: 657259
• 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(CN2CC(N(CC2)C)C)cc1
• Canonical SMILES: CN1CCN(CC1C)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C22H28N6O/c1-17-15-27(13-12-26(17)2)16-18-4-6-19(7-5-18)22-24-20(14-21(29)25-22)8-11-28-10-3-9-23-28/h3-7,9-10,14,17H,8,11-13,15-16H2,1-2H3,(H,24,25,29)
• InChIKey: RTNNJAZOOLXQGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.214226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3101246
• LogD (pH = 7.4): 0.4015538
• Log P: 1.3010265
• 摩尔折射率: 127.9601 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.54
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6