6-methyl-2-{[1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]sulfanyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 494227
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CC(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-12-10-15(23)20-18(19-12)26-13(2)17(25)21-8-9-22(16(24)11-21)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11H2,1-2H3,(H,19,20,23)
• InChIKey: KIBCRILXBVPVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]sulfanyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{[1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)propan-2-yl]sulfanyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[1-methyl-2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]thio}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.695631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0473132
• LogD (pH = 7.4): 1.0286111
• Log P: 1.0475589
• 摩尔折射率: 100.9386 cm^3
• 极化性: 38.193962 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.41
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4