4-({4-[6-oxo-4-(pyridin-3-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 473353
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(c2nc(cc(=O)[nH]2)c2cnccc2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN1CCS(=O)(=O)CC1)c1cccnc1
• InChI: InChI=1S/C20H20N4O3S/c25-19-12-18(17-2-1-7-21-13-17)22-20(23-19)16-5-3-15(4-6-16)14-24-8-10-28(26,27)11-9-24/h1-7,12-13H,8-11,14H2,(H,22,23,25)
• InChIKey: LSIFEFZDVWTNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[6-oxo-4-(pyridin-3-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-({4-[4-oxo-6-(pyridin-3-yl)-3H-pyrimidin-2-yl]phenyl}methyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 2-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.04207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.022920676
• LogD (pH = 7.4): 0.018362226
• Log P: 0.02707617
• 摩尔折射率: 107.6909 cm^3
• 极化性: 41.591385 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.67
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4