5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methylimidazo[2,1-b][1,3]thiazole

• ChemBase编号: 661248
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H13N5OS/c1-8-11(18-4-5-20-13(18)16-8)12(19)17-3-2-9-10(6-17)15-7-14-9/h4-5,7H,2-3,6H2,1H3,(H,14,15)
• InChIKey: OIBGRSUCMXXQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methylimidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methylimidazo[2,1-b][1,3]thiazole
• 别名: 5-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9707148
• LogD (pH = 7.4): -0.45539472
• Log P: -0.4387224
• 摩尔折射率: 87.1959 cm^3
• 极化性: 27.857677 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.77
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 1