2-[4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 225218
• 分子式: C19H17N3OS
• 平均质量: 335.42278
• 单一同位素质量: 335.10923318
• SMILES: c1(sc(nc1C)c1ccncc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1nc(sc1C(=O)N1CCc2c(C1)cccc2)c1ccncc1
• InChI: InChI=1S/C19H17N3OS/c1-13-17(24-18(21-13)15-6-9-20-10-7-15)19(23)22-11-8-14-4-2-3-5-16(14)12-22/h2-7,9-10H,8,11-12H2,1H3
• InChIKey: HDSPTPDMWUDLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[4-methyl-2-(pyridin-4-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164281128
• PubChem CID: 39080820

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.762966
• LogD (pH = 7.4): 2.7652705
• Log P: 2.7653
• 摩尔折射率: 105.3807 cm^3
• 极化性: 36.47625 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 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