3-(butan-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase编号: 193233
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C(CC)C)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CCC(n1c(=S)[nH]c(c(c1=O)C1NCCc2c1cc(OC)c(c2)OC)O)C
• InChI: InChI=1S/C19H25N3O4S/c1-5-10(2)22-18(24)15(17(23)21-19(22)27)16-12-9-14(26-4)13(25-3)8-11(12)6-7-20-16/h8-10,16,20,23H,5-7H2,1-4H3,(H,21,27)
• InChIKey: ZFASTAFOEXHEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(butan-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC传统名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(sec-butyl)-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164249143
• PubChem CID: 3726473

理论计算性质

• Acid pKa: 6.477792
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7962069
• LogD (pH = 7.4): 1.6571885
• Log P: 1.6534308
• 摩尔折射率: 116.9095 cm^3
• 极化性: 41.77986 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Zwitterion
• 分类: Derivatives & analogs of Natural Compounds