3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 712400
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c12c(sc3c2CCNC3)ncnc1N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C20H22N4O2S/c1-25-15-7-12-4-6-24(10-13(12)8-16(15)26-2)19-18-14-3-5-21-9-17(14)27-20(18)23-11-22-19/h7-8,11,21H,3-6,9-10H2,1-2H3
• InChIKey: XXIUKQUWVMSYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16238582
• LogD (pH = 7.4): 1.6698306
• Log P: 3.1754196
• 摩尔折射率: 107.9474 cm^3
• 极化性: 40.778202 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.52
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 3