6-(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)-2-phenyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 436570
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c([nH]c(=O)cc1C1CN(c2c3c(occ3)ccn2)CCC1)c1ccccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccccc1)C1CCCN(C1)c1nccc2c1cco2
• InChI: InChI=1S/C22H20N4O2/c27-20-13-18(24-21(25-20)15-5-2-1-3-6-15)16-7-4-11-26(14-16)22-17-9-12-28-19(17)8-10-23-22/h1-3,5-6,8-10,12-13,16H,4,7,11,14H2,(H,24,25,27)
• InChIKey: RCZGKEJRZMIIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)-2-phenyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{furo[3,2-c]pyridin-4-yl}piperidin-3-yl)-2-phenyl-3H-pyrimidin-4-one
• 别名: 6-(1-furo[3,2-c]pyridin-4-ylpiperidin-3-yl)-2-phenylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.069658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9034235
• LogD (pH = 7.4): 3.1340306
• Log P: 3.1463475
• 摩尔折射率: 108.7572 cm^3
• 极化性: 41.34545 Å^3
• 极化表面积: 70.73 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: 1
• Log P: 3.34
• LOG S: -4.76
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3