2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 174355
• 分子式: C5H6N2OS
• 平均质量: 142.17894
• 单一同位素质量: 142.02008382
• SMILES: n1ccc(=O)[nH]c1SC
• Canonical SMILES: CSc1nccc(=O)[nH]1
• InChI: InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
• InChIKey: UYHSQVMHSFXUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(methylsulfanyl)-3H-pyrimidin-4-one
• 别名: 2-(Methylthio)-4(1H)-pyrimidinone; 2-(Methylthio)-4-pyrimidinol; 2-(Methylthio)-4(3H)-pyrimidinone; 2-(Methylthio)-4-pyrimidinone; 2-(Methylthio)-4-pyrimidone; 2-(Methylthio)pyrimidine-4(3H)-one; 2-Methylsulfanyl-3H-pyrimidin-4-one; 2-Methylsulfanylpyrimidin-4-ol; 2-Methylthio-3H-pyrimidin-4-one; 2-Methylthio-4-hydroxypyrimidine; 2-Methylthiouracil; 4-Hydroxy-2-(methylthio)pyrimidine; NSC 125339; NSC 165518; 2-Methylthio Uracil; 2-(Methylthio)pyrimidin-4-ol; 2-(Methylthio)pyrimidin-4(3H)-one

登记号

• CAS号: 124700-70-5; 5751-20-2
• MDL号: MFCD00047373
• PubChem SID: 164230265
• PubChem CID: 79823

理论计算性质

• Acid pKa: 11.047912
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8648328
• LogD (pH = 7.4): 0.8647501
• Log P: 0.8648367
• 摩尔折射率: 37.269 cm^3
• 极化性: 14.02038 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethylformamide; Dimethyl Sulfoxide; Methanol
• 外观: White Solid

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - M330710

A competitive inhibitor of Nitric Oxide Synthase (NOS).

参考文献

• Palumbo, A. et al.: Biochem. Bioph. Res. Co. 282, 793(2001).