N-(4-methyl-1,3-thiazol-2-yl)-4-(6-methyl-9H-purin-9-yl)benzamide

• ChemBase编号: 628795
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: n1(c2c(nc1)c(ncn2)C)c1ccc(C(=O)Nc2nc(cs2)C)cc1
• Canonical SMILES: Cc1csc(n1)NC(=O)c1ccc(cc1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C17H14N6OS/c1-10-7-25-17(21-10)22-16(24)12-3-5-13(6-4-12)23-9-20-14-11(2)18-8-19-15(14)23/h3-9H,1-2H3,(H,21,22,24)
• InChIKey: MRTGKAJRXOHYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-1,3-thiazol-2-yl)-4-(6-methyl-9H-purin-9-yl)benzamide
• IUPAC传统名: N-(4-methyl-1,3-thiazol-2-yl)-4-(6-methylpurin-9-yl)benzamide
• 别名: 4-(6-methyl-9H-purin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.534672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.260927
• LogD (pH = 7.4): 2.282473
• Log P: 2.2827582
• 摩尔折射率: 105.9772 cm^3
• 极化性: 36.397484 Å^3
• 极化表面积: 85.59 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: 2.18
• LOG S: -3.62
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3