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

• ChemBase编号: 192999
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CC=C)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: C=CCn1c(=S)[nH]c(c(c1=O)C1NCCc2c1cc(OC)c(c2)OC)O
• InChI: InChI=1S/C18H21N3O4S/c1-4-7-21-17(23)14(16(22)20-18(21)26)15-11-9-13(25-3)12(24-2)8-10(11)5-6-19-15/h4,8-9,15,19,22H,1,5-7H2,2-3H3,(H,20,26)
• InChIKey: LMQKULJLEVBBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164248909
• PubChem CID: 4203940

理论计算性质

• Acid pKa: 6.41685
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.22681054
• LogD (pH = 7.4): 1.0375907
• Log P: 1.0414902
• 摩尔折射率: 112.3808 cm^3
• 极化性: 39.697586 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