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

• ChemBase编号: 708805
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(c2nc(cc(=O)[nH]2)C(C)C)cc1
• Canonical SMILES: CC(c1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C18H23N3O3S/c1-13(2)16-11-17(22)20-18(19-16)15-5-3-14(4-6-15)12-21-7-9-25(23,24)10-8-21/h3-6,11,13H,7-10,12H2,1-2H3,(H,19,20,22)
• InChIKey: LQJDMFNTJOOXFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.070155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0344877
• LogD (pH = 7.4): 1.0282623
• Log P: 1.036412
• 摩尔折射率: 98.9794 cm^3
• 极化性: 38.355064 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.7
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4