2-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 485379
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H26N4O/c1-4-22-9-11-23(12-10-22)13-16-5-7-17(8-6-16)18-20-15(3)14(2)19(24)21-18/h5-8H,4,9-13H2,1-3H3,(H,20,21,24)
• InChIKey: HNEDDBKQFIOHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.148228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8149084
• LogD (pH = 7.4): 0.92276204
• Log P: 1.7227235
• 摩尔折射率: 99.5378 cm^3
• 极化性: 37.548367 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4