2-(4-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 369755
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2occc2)C)cc1
• Canonical SMILES: CN(Cc1ccco1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-14(2)20-18(21-19(13)23)16-8-6-15(7-9-16)11-22(3)12-17-5-4-10-24-17/h4-10H,11-12H2,1-3H3,(H,20,21,23)
• InChIKey: IEXPPTXTLCCPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(4-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-(4-{[(2-furylmethyl)(methyl)amino]methyl}phenyl)-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.055631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34348843
• LogD (pH = 7.4): 2.0764096
• Log P: 2.4015577
• 摩尔折射率: 95.7426 cm^3
• 极化性: 35.83066 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.72
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5