N-[2-(4-hydroxy-6-methylpyrimidin-2-yl)ethyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 849637
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1c(nc(cc1O)C)CCNC(=O)Cc1cscc1
• Canonical SMILES: O=C(Cc1ccsc1)NCCc1nc(C)cc(n1)O
• InChI: InChI=1S/C13H15N3O2S/c1-9-6-13(18)16-11(15-9)2-4-14-12(17)7-10-3-5-19-8-10/h3,5-6,8H,2,4,7H2,1H3,(H,14,17)(H,15,16,18)
• InChIKey: FSHBGFLGZLADBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxy-6-methylpyrimidin-2-yl)ethyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[2-(4-hydroxy-6-methylpyrimidin-2-yl)ethyl]-2-(thiophen-3-yl)acetamide
• 别名: N-[2-(4-hydroxy-6-methyl-2-pyrimidinyl)ethyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.938307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8046198
• LogD (pH = 7.4): 1.8046148
• Log P: 1.8046272
• 摩尔折射率: 73.5632 cm^3
• 极化性: 27.771303 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -3.53
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5