4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 775342
• 分子式: C14H13N5O2S2
• 平均质量: 347.41532
• 单一同位素质量: 347.05106668
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc2n(c1)CCS2)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H13N5O2S2/c1-7-9-11(16-6-17-12(9)23-10(7)13(20)21)15-4-8-5-19-2-3-22-14(19)18-8/h5-6H,2-4H2,1H3,(H,20,21)(H,15,16,17)
• InChIKey: NTSCLHGNJOTQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-({2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3622396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22969441
• LogD (pH = 7.4): -0.97050565
• Log P: 1.0510201
• 摩尔折射率: 91.0121 cm^3
• 极化性: 33.578426 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4