1-[2-(4-methoxyphenyl)-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: 340483
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)Cc1nc(sc1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C19H20N4O2S/c1-12-20-14(11-26-12)9-18(24)23-8-7-16-17(10-23)22-19(21-16)13-3-5-15(25-2)6-4-13/h3-6,11H,7-10H2,1-2H3,(H,21,22)
• InChIKey: PQHZOBMQHKCXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-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-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-(4-methoxyphenyl)-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: 11.804601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4420283
• LogD (pH = 7.4): 1.7002381
• Log P: 1.7048736
• 摩尔折射率: 110.1658 cm^3
• 极化性: 38.74017 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4