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

• ChemBase编号: 483556
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H19N5O2S/c1-11-7-14(22)20-16(19-11)24-9-15(23)21-6-2-3-12(8-21)13-4-5-17-10-18-13/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,19,20,22)
• InChIKey: XYQLYCBTLZMVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50716954
• LogD (pH = 7.4): 0.48880473
• Log P: 0.50743777
• 摩尔折射率: 93.8339 cm^3
• 极化性: 35.211525 Å^3
• 极化表面积: 87.55 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: 0.51
• LOG S: -2.15
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4