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

• ChemBase编号: 504250
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H20N4O2S/c1-12-10-15(22)20-17(19-12)24-11-16(23)21-9-5-3-7-14(21)13-6-2-4-8-18-13/h2,4,6,8,10,14H,3,5,7,9,11H2,1H3,(H,19,20,22)
• InChIKey: GOEDYYRQGYTUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.703124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5100485
• LogD (pH = 7.4): 1.5057478
• Log P: 1.5245633
• 摩尔折射率: 94.7567 cm^3
• 极化性: 36.077145 Å^3
• 极化表面积: 74.66 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: 1.64
• LOG S: -1.81
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4