6-(furan-3-yl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 591031
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(cc(=O)[nH]1)c1cocc1)c1c(CN2CC(OC)CCC2)cccc1
• Canonical SMILES: COC1CCCN(C1)Cc1ccccc1c1[nH]c(=O)cc(n1)c1cocc1
• InChI: InChI=1S/C21H23N3O3/c1-26-17-6-4-9-24(13-17)12-15-5-2-3-7-18(15)21-22-19(11-20(25)23-21)16-8-10-27-14-16/h2-3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1H3,(H,22,23,25)
• InChIKey: DCXSEDVEENIUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(furan-3-yl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(furan-3-yl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-(3-furyl)-2-{2-[(3-methoxypiperidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.185966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84415275
• LogD (pH = 7.4): 0.86725205
• Log P: 1.7439433
• 摩尔折射率: 105.0141 cm^3
• 极化性: 39.54819 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.72
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5