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

• ChemBase编号: 607811
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c(oc(c2)C)C)nc([nH]c(=O)c1)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cc(oc1C)C
• InChI: InChI=1S/C22H26N4O2/c1-15-12-19(16(2)28-15)20-13-21(27)24-22(23-20)18-6-4-17(5-7-18)14-26-10-8-25(3)9-11-26/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,27)
• InChIKey: GCGWZGLEBIMJME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.125368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80537355
• LogD (pH = 7.4): 0.95400095
• Log P: 1.645434
• 摩尔折射率: 113.1089 cm^3
• 极化性: 42.070744 Å^3
• 极化表面积: 61.08 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.6
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4