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

• ChemBase编号: 384374
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(Cc2cnccc2)C)cc1)c1cocc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1cocc1
• InChI: InChI=1S/C22H20N4O2/c1-26(14-17-3-2-9-23-12-17)13-16-4-6-18(7-5-16)22-24-20(11-21(27)25-22)19-8-10-28-15-19/h2-12,15H,13-14H2,1H3,(H,24,25,27)
• InChIKey: RPBLKBQZCBYXPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16577522
• LogD (pH = 7.4): 1.5807685
• Log P: 1.9313407
• 摩尔折射率: 109.2151 cm^3
• 极化性: 40.909565 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: 2.19
• LOG S: -2.48
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6