6-methyl-2-({2-oxo-2-[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]ethyl}sulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 698083
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncc[nH]c1=O)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H18N6O3S/c1-10-8-11(22)19-15(18-10)25-9-12(23)20-4-6-21(7-5-20)13-14(24)17-3-2-16-13/h2-3,8H,4-7,9H2,1H3,(H,17,24)(H,18,19,22)
• InChIKey: XELBPCNRTIEKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-oxo-2-[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]ethyl}sulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-oxo-2-[4-(3-oxo-4H-pyrazin-2-yl)piperazin-1-yl]ethyl}sulfanyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-({2-oxo-2-[4-(3-oxo-3,4-dihydropyrazin-2-yl)piperazin-1-yl]ethyl}thio)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.6956215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1036966
• LogD (pH = 7.4): -1.1221814
• Log P: -1.1032127
• 摩尔折射率: 94.5314 cm^3
• 极化性: 35.111534 Å^3
• 极化表面积: 106.47 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: 2
• Log P: -1.15
• LOG S: -2.17
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 4