5-(2-acetyl-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: 193201
• 分子式: C20H23N3O5S
• 平均质量: 417.47872
• 单一同位素质量: 417.13584185
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)CC=C)C1N(C(=O)C)CCc2c1cc(c(c2)OC)OC
• Canonical SMILES: C=CCn1c(=S)[nH]c(c(c1=O)C1N(CCc2c1cc(OC)c(c2)OC)C(=O)C)O
• InChI: InChI=1S/C20H23N3O5S/c1-5-7-23-19(26)16(18(25)21-20(23)29)17-13-10-15(28-4)14(27-3)9-12(13)6-8-22(17)11(2)24/h5,9-10,17,25H,1,6-8H2,2-4H3,(H,21,29)
• InChIKey: FUXUWQWUSXYEDD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249111
• PubChem CID: 3838058

理论计算性质

• Acid pKa: 7.046997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6725401
• LogD (pH = 7.4): 1.1630341
• Log P: 1.6846924
• 摩尔折射率: 121.9467 cm^3
• 极化性: 43.15977 Å^3
• 极化表面积: 91.34 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

• 分类: Derivatives & analogs of Natural Compounds