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

• ChemBase编号: 330812
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c([nH]c(=O)cc1C1CNCCC1)c1ccc(CN(Cc2occc2)C)cc1
• Canonical SMILES: CN(Cc1ccco1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCNC1
• InChI: InChI=1S/C22H26N4O2/c1-26(15-19-5-3-11-28-19)14-16-6-8-17(9-7-16)22-24-20(12-21(27)25-22)18-4-2-10-23-13-18/h3,5-9,11-12,18,23H,2,4,10,13-15H2,1H3,(H,24,25,27)
• InChIKey: PCEMEZMBTATEDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.001064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.460094
• LogD (pH = 7.4): -0.77970636
• Log P: 1.2218223
• 摩尔折射率: 111.5125 cm^3
• 极化性: 42.154575 Å^3
• 极化表面积: 69.87 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: 2
• Log P: 1.94
• LOG S: -3.61
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 6