3-(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: 647172
• 分子式: C18H18N4S
• 平均质量: 322.42732
• 单一同位素质量: 322.1252176
• SMILES: c12c(sc3c2CCNC3)ncnc1N1Cc2c(CC1)cccc2
• Canonical SMILES: C1NCc2c(C1)c1c(s2)ncnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4S/c1-2-4-13-10-22(8-6-12(13)3-1)17-16-14-5-7-19-9-15(14)23-18(16)21-11-20-17/h1-4,11,19H,5-10H2
• InChIKey: NDTXJVHQDBGPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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-(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-(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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47772834
• LogD (pH = 7.4): 1.985173
• Log P: 3.490762
• 摩尔折射率: 95.021 cm^3
• 极化性: 35.739143 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.37
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1