2-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 503634
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CCN(C(=O)c3occc3)CC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c1-15-12-19(26)23-20(22-15)17-5-2-4-16(13-17)14-24-7-9-25(10-8-24)21(27)18-6-3-11-28-18/h2-6,11-13H,7-10,14H2,1H3,(H,22,23,26)
• InChIKey: LDJNOPRHGUEDAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(3-{[4-(2-furoyl)-1-piperazinyl]methyl}phenyl)-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.073335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64592385
• LogD (pH = 7.4): 1.4384049
• Log P: 1.476995
• 摩尔折射率: 107.7647 cm^3
• 极化性: 39.80061 Å^3
• 极化表面积: 78.15 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: 1.4
• LOG S: -3.15
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4