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

• ChemBase编号: 460489
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O/c1-3-4-5-18-14-19(25)22-20(21-18)17-8-6-16(7-9-17)15-24-12-10-23(2)11-13-24/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,21,22,25)
• InChIKey: RAYJDAHRKOJYRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.150613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029775633
• LogD (pH = 7.4): 1.7300769
• Log P: 2.4329202
• 摩尔折射率: 104.1581 cm^3
• 极化性: 39.39276 Å^3
• 极化表面积: 47.94 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: 3.08
• LOG S: -4.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6