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

• ChemBase编号: 595989
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H19N5O2S/c1-10-7-13(21)18-15(17-10)23-9-14(22)20-6-2-3-11(8-20)12-4-5-16-19-12/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,16,19)(H,17,18,21)
• InChIKey: UYOOUBAETUINSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7031145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7348032
• LogD (pH = 7.4): 0.71649826
• Log P: 0.73513216
• 摩尔折射率: 90.857 cm^3
• 极化性: 33.81623 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4