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

• ChemBase编号: 511787
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: n1c(nc(cc1O)C)CNC(=O)Cc1sccc1
• Canonical SMILES: O=C(Cc1cccs1)NCc1nc(C)cc(n1)O
• InChI: InChI=1S/C12H13N3O2S/c1-8-5-12(17)15-10(14-8)7-13-11(16)6-9-3-2-4-18-9/h2-5H,6-7H2,1H3,(H,13,16)(H,14,15,17)
• InChIKey: IIOHUAXSQWIZJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.803449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7874397
• LogD (pH = 7.4): 1.787427
• Log P: 1.7874435
• 摩尔折射率: 68.6479 cm^3
• 极化性: 25.941998 Å^3
• 极化表面积: 75.11 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: 1.03
• LOG S: -3.05
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4