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

• ChemBase编号: 821566
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c([nH]c(=O)cc1C1OCCC1)c1ccc(CN2CCN(CC2)CC)cc1
• Canonical SMILES: CCN1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCO1
• InChI: InChI=1S/C21H28N4O2/c1-2-24-9-11-25(12-10-24)15-16-5-7-17(8-6-16)21-22-18(14-20(26)23-21)19-4-3-13-27-19/h5-8,14,19H,2-4,9-13,15H2,1H3,(H,22,23,26)
• InChIKey: YUJOLMWPWWYORI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.168002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1487027
• LogD (pH = 7.4): 0.5894265
• Log P: 1.3986881
• 摩尔折射率: 108.6868 cm^3
• 极化性: 41.186577 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.24
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5