2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 422628
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C15H18N4O3S/c1-10-6-13(20)19-15(18-10)23-9-14(21)17-7-11(2)22-12-4-3-5-16-8-12/h3-6,8,11H,7,9H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: XTLBVLXQNHNZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[2-(pyridin-3-yloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.703184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4251813
• LogD (pH = 7.4): 0.4736712
• Log P: 0.49324447
• 摩尔折射率: 88.8533 cm^3
• 极化性: 33.8335 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.43
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7