6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 193862
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c1(c(n(c(=S)n(c1=O)C)C)O)C1c2c(CCN1)cccc2
• Canonical SMILES: Oc1c(C2NCCc3c2cccc3)c(=O)n(c(=S)n1C)C
• InChI: InChI=1S/C15H17N3O2S/c1-17-13(19)11(14(20)18(2)15(17)21)12-10-6-4-3-5-9(10)7-8-16-12/h3-6,12,16,19H,7-8H2,1-2H3
• InChIKey: SSYLBQSLKFFPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 6-hydroxy-1,3-dimethyl-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one

登记号

• PubChem SID: 164249772
• PubChem CID: 3732827

理论计算性质

• Acid pKa: 6.605355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15292121
• LogD (pH = 7.4): 0.8519625
• Log P: 0.7985604
• 摩尔折射率: 95.1884 cm^3
• 极化性: 33.052288 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds