2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 614813
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c([nH]c(=O)cc1c1ccncc1)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccncc1
• InChI: InChI=1S/C22H20N4O2/c1-26(14-17-7-10-28-15-17)13-16-3-2-4-19(11-16)22-24-20(12-21(27)25-22)18-5-8-23-9-6-18/h2-12,15H,13-14H2,1H3,(H,24,25,27)
• InChIKey: OKQUKHLYZPKWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenyl)-6-(pyridin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenyl)-6-pyridin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0669565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06311217
• LogD (pH = 7.4): 1.665503
• Log P: 1.9797194
• 摩尔折射率: 109.2151 cm^3
• 极化性: 40.907387 Å^3
• 极化表面积: 70.73 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.89
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6