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

• ChemBase编号: 358757
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: n12c(sc(n1)C1CC1)nc(cc2=O)CN1C(Cc2c(nc[nH]2)C1)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cc(=O)n2c(n1)sc(n2)C1CC1
• InChI: InChI=1S/C16H16N6O3S/c23-13-3-9(19-16-22(13)20-14(26-16)8-1-2-8)5-21-6-11-10(17-7-18-11)4-12(21)15(24)25/h3,7-8,12H,1-2,4-6H2,(H,17,18)(H,24,25)
• InChIKey: DHWWSOXXUAXRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[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-cyclopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-cyclopropyl-5-oxo-5H-[1,3,4]thiadiazolo[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: 0.78692883
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.96308345
• LogD (pH = 7.4): -2.06703
• Log P: -0.9651033
• 摩尔折射率: 95.2043 cm^3
• 极化性: 35.846947 Å^3
• 极化表面积: 114.25 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: 7
• 质子供体: 2
• Log P: -0.78
• LOG S: -4.63
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 4