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

• ChemBase编号: 356185
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)Cc1sc(nc1C)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H19N5OS/c1-11-16(25-12(2)20-11)8-17(24)23-7-5-14-15(10-23)22-18(21-14)13-4-3-6-19-9-13/h3-4,6,9H,5,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: QMIIJDGQSFZVDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.44991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35192993
• LogD (pH = 7.4): 0.5201817
• Log P: 0.5228317
• 摩尔折射率: 106.2933 cm^3
• 极化性: 37.090847 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.85
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3