5-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 454780
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: n12c(nc(cc1=O)CN1C(Cc3c(nc[nH]3)C1)C(=O)O)sc(c2)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C15H15N5O3S/c1-8-4-20-13(21)2-9(18-15(20)24-8)5-19-6-11-10(16-7-17-11)3-12(19)14(22)23/h2,4,7,12H,3,5-6H2,1H3,(H,16,17)(H,22,23)
• InChIKey: VEEURPRTNGEGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.91334397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3712083
• LogD (pH = 7.4): -2.4474597
• Log P: -1.3860224
• 摩尔折射率: 90.8032 cm^3
• 极化性: 33.71797 Å^3
• 极化表面积: 101.89 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: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -4.41
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3