6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 121718
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: n1(c(=S)[nH]c(=O)cc1N)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(N)cc(=O)[nH]c1=S
• InChI: InChI=1S/C14H17N3O3S/c1-19-10-4-3-9(7-11(10)20-2)5-6-17-12(15)8-13(18)16-14(17)21/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18,21)
• InChIKey: BKQGOJCZGYSRSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 6-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-3H-pyrimidin-4-one
• 别名: 6-amino-1-(3,4-dimethoxyphenethyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

登记号

• PubChem SID: 162216071
• PubChem CID: 1259573

理论计算性质

• Acid pKa: 7.9759026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4478667
• LogD (pH = 7.4): 1.3538054
• Log P: 1.4548471
• 摩尔折射率: 94.0869 cm^3
• 极化性: 32.37198 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true