6H,7H,8H,9H-[1,3]thiazolo[4,5-h]isoquinoline

• ChemBase编号: 178418
• 分子式: C10H10N2S
• 平均质量: 190.2648
• 单一同位素质量: 190.05646933
• SMILES: N1CCc2c(C1)c1c(cc2)ncs1
• Canonical SMILES: C1NCCc2c1c1scnc1cc2
• InChI: InChI=1S/C10H10N2S/c1-2-9-10(13-6-12-9)8-5-11-4-3-7(1)8/h1-2,6,11H,3-5H2
• InChIKey: SOJYQCQXDKHYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6H,7H,8H,9H-[1,3]thiazolo[4,5-h]isoquinoline
• IUPAC传统名: 6H,7H,8H,9H-[1,3]thiazolo[4,5-h]isoquinoline
• 别名: 6,7,8,9-Tetrahydrothiazolo[4,5-h]isoquinoline

登记号

• CAS号: 120546-67-0
• PubChem SID: 164234328
• PubChem CID: 14660301

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4058989
• LogD (pH = 7.4): -0.09928695
• Log P: 1.7117091
• 摩尔折射率: 53.6863 cm^3
• 极化性: 21.872389 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T295720

A series of 7,8-fused heterocyclic tetrahydroisoquinolines were prepd. and tested as inhibitors of rabbit adrenal phenylethanolamine-N-methyltransferase (PNMT

参考文献

• Girard, G.R., et al.: J. Med. Chem., 32, 1566 (1989)