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

• ChemBase编号: 755503
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H20N4O3S/c1-12-9-15(22)20-17(19-12)25-11-16(23)21-7-4-13(5-8-21)24-14-3-2-6-18-10-14/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H,19,20,22)
• InChIKey: YQYYACNZRJKLQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.703169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24002439
• LogD (pH = 7.4): 0.28892678
• Log P: 0.3085071
• 摩尔折射率: 96.7632 cm^3
• 极化性: 36.78288 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.22
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5