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

• ChemBase编号: 817173
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c([nH]c(=O)cc1C1COCC1)c1cc(CN(Cc2cocc2)C)ccc1
• Canonical SMILES: CN(Cc1ccoc1)Cc1cccc(c1)c1[nH]c(=O)cc(n1)C1CCOC1
• InChI: InChI=1S/C21H23N3O3/c1-24(12-16-5-7-26-13-16)11-15-3-2-4-17(9-15)21-22-19(10-20(25)23-21)18-6-8-27-14-18/h2-5,7,9-10,13,18H,6,8,11-12,14H2,1H3,(H,22,23,25)
• InChIKey: DAIWBDUTRPEDOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.091655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2774749
• LogD (pH = 7.4): 1.449141
• Log P: 1.7649765
• 摩尔折射率: 105.3531 cm^3
• 极化性: 39.478905 Å^3
• 极化表面积: 67.07 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: 1.53
• LOG S: -3.17
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6