2-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 598906
• 分子式: C19H18N4O3S2
• 平均质量: 414.50122
• 单一同位素质量: 414.08203246
• SMILES: S(=O)(=O)(Nc1cnccc1)c1cc2CN(C(=O)c3nc(sc3)C)CCc2cc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1cccnc1
• InChI: InChI=1S/C19H18N4O3S2/c1-13-21-18(12-27-13)19(24)23-8-6-14-4-5-17(9-15(14)11-23)28(25,26)22-16-3-2-7-20-10-16/h2-5,7,9-10,12,22H,6,8,11H2,1H3
• InChIKey: UTVYPESGGOGOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazole-4-carbonyl)-N-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-N-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.161395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4623855
• LogD (pH = 7.4): 1.1148107
• Log P: 1.4733006
• 摩尔折射率: 106.8044 cm^3
• 极化性: 41.122074 Å^3
• 极化表面积: 92.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.1
• 极化表面积: 92.26 Å^2