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

• ChemBase编号: 620482
• 分子式: C11H12N4OS
• 平均质量: 248.30418
• 单一同位素质量: 248.07318202
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C11H12N4OS/c1-7-14-10(5-17-7)11(16)15-3-2-8-9(4-15)13-6-12-8/h5-6H,2-4H2,1H3,(H,12,13)
• InChIKey: ZXMUPZPKFGSCHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.67356193
• LogD (pH = 7.4): -0.15905267
• Log P: -0.14239077
• 摩尔折射率: 64.5496 cm^3
• 极化性: 23.987444 Å^3
• 极化表面积: 61.88 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: 0.14
• LOG S: -2.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1