2-(2-methyl-5-phenylfuran-3-yl)-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 725353
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c2nc(cc(=O)[nH]2)C2CNCCC2)cc(oc1C)c1ccccc1
• Canonical SMILES: Cc1oc(cc1c1nc(cc(=O)[nH]1)C1CCCNC1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-13-16(10-18(25-13)14-6-3-2-4-7-14)20-22-17(11-19(24)23-20)15-8-5-9-21-12-15/h2-4,6-7,10-11,15,21H,5,8-9,12H2,1H3,(H,22,23,24)
• InChIKey: GAWPUENNOJYADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-5-phenylfuran-3-yl)-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-methyl-5-phenylfuran-3-yl)-6-(piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-(2-methyl-5-phenyl-3-furyl)-6-piperidin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.9000025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9494397
• LogD (pH = 7.4): 0.012865987
• Log P: 1.2339767
• 摩尔折射率: 98.6431 cm^3
• 极化性: 38.246098 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.89
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3