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

• ChemBase编号: 711280
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H28N4O2/c1-3-4-5-19-14-20(27)23-21(22-19)18-8-6-17(7-9-18)15-24-10-12-25(13-11-24)16(2)26/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,22,23,27)
• InChIKey: VZBSRWXTWAJUBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5558615
• LogD (pH = 7.4): 1.8457576
• Log P: 1.9742336
• 摩尔折射率: 108.4293 cm^3
• 极化性: 40.904327 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6