1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 503455
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: c12c([nH]cn1)CCN(C(=O)Cc1nc(sc1)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1csc(n1)C
• InChI: InChI=1S/C12H14N4OS/c1-8-15-9(6-18-8)4-12(17)16-3-2-10-11(5-16)14-7-13-10/h6-7H,2-5H2,1H3,(H,13,14)
• InChIKey: ORZASMLKXFQLBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6948883
• LogD (pH = 7.4): -0.17891386
• Log P: -0.1622254
• 摩尔折射率: 68.601 cm^3
• 极化性: 26.006636 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2