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

• ChemBase编号: 333639
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCN(C(=O)c3cocc3)CCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C22H24N4O3/c1-16-13-20(27)24-21(23-16)19-6-3-2-5-17(19)14-25-8-4-9-26(11-10-25)22(28)18-7-12-29-15-18/h2-3,5-7,12-13,15H,4,8-11,14H2,1H3,(H,23,24,27)
• InChIKey: ANYIEMSSWDXTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47448134
• LogD (pH = 7.4): 1.1933988
• Log P: 1.4382192
• 摩尔折射率: 112.7526 cm^3
• 极化性: 41.635456 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: 0.94
• LOG S: -2.86
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 4