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

• ChemBase编号: 755610
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nc(cc(=O)[nH]1)CC(C)C)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CC(Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1ccoc1)C)C
• InChI: InChI=1S/C21H25N3O2/c1-15(2)9-19-11-20(25)23-21(22-19)18-6-4-5-16(10-18)12-24(3)13-17-7-8-26-14-17/h4-8,10-11,14-15H,9,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: DGLYOHCENXPGRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.094355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3145803
• LogD (pH = 7.4): 3.0412698
• Log P: 3.3572762
• 摩尔折射率: 105.1816 cm^3
• 极化性: 39.515537 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.79
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 7