1-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 716485
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(C(=O)N2CCN(C(=O)C)CC2)c(nc(nc1)SCc1ccccc1)O
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-13(23)21-7-9-22(10-8-21)17(25)15-11-19-18(20-16(15)24)26-12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,19,20,24)
• InChIKey: HXMGDCFKTBHJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]piperazin-1-yl}ethanone
• 别名: 5-[(4-acetyl-1-piperazinyl)carbonyl]-2-(benzylthio)-4-pyrimidinol

理论计算性质

JChem

• 摩尔折射率: 101.5765 cm^3
• 极化性: 38.06259 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.92626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.290327
• LogD (pH = 7.4): 2.290205
• Log P: 2.2903323

Provided by Chembridge

• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.32