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

• ChemBase编号: 194572
• 分子式: C22H23N3O5S
• 平均质量: 441.50012
• 单一同位素质量: 441.13584185
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2cc(c(cc2CCN1)OC)OC)O)c1c(OC)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)c1ccccc1OC
• InChI: InChI=1S/C22H23N3O5S/c1-28-15-7-5-4-6-14(15)25-21(27)18(20(26)24-22(25)31)19-13-11-17(30-3)16(29-2)10-12(13)8-9-23-19/h4-7,10-11,19,23,26H,8-9H2,1-3H3,(H,24,31)
• InChIKey: IRCGXDPBYSDVOL-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

登记号

• PubChem SID: 164250482
• PubChem CID: 3842151

理论计算性质

• Acid pKa: 5.985737
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9415076
• LogD (pH = 7.4): 1.3745835
• Log P: 1.4375495
• 摩尔折射率: 129.4589 cm^3
• 极化性: 46.51917 Å^3
• 极化表面积: 92.29 Å^2
• 可自由旋转的化学键: 4
• 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