5-butyl-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 109485
• 分子式: C9H14N2OS
• 平均质量: 198.28526
• 单一同位素质量: 198.08268408
• SMILES: CCCCc1c(C)[nH]c(=S)[nH]c1=O
• Canonical SMILES: CCCCc1c(C)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C9H14N2OS/c1-3-4-5-7-6(2)10-9(13)11-8(7)12/h3-5H2,1-2H3,(H2,10,11,12,13)
• InChIKey: CTHUKFGHEPDDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-butyl-6-methyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• 别名: 5-N-BUTYL-6-METHYL-2-THIOURACIL

登记号

• CAS号: 29113-41-5
• PubChem SID: 162095192
• PubChem CID: 2725680

理论计算性质

• Acid pKa: 8.037679
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 1.9646645
• LogD (pH = 7.4): 1.8770304
• Log P: 1.9659078
• 摩尔折射率: 57.9394 cm^3
• 极化性: 22.120415 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05211236

MP Biomedicals Rare Chemical collection