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

• ChemBase编号: 721874
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N4O3S/c1-13-8-16(23)21-18(20-13)26-12-17(24)22-7-3-5-15(10-22)25-11-14-4-2-6-19-9-14/h2,4,6,8-9,15H,3,5,7,10-12H2,1H3,(H,20,21,23)
• InChIKey: XWQKTTQWOFIFLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.703161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7389679
• LogD (pH = 7.4): 0.77989995
• Log P: 0.79935807
• 摩尔折射率: 101.6463 cm^3
• 极化性: 38.626232 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.63
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6