4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methyl-1,3-thiazole

• ChemBase编号: 778748
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-19-16(10-25-11)18(23)22-7-6-14-15(9-22)21-17(20-14)12-4-3-5-13(8-12)24-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,20,21)
• InChIKey: IHVBAZYVHHKNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methyl-1,3-thiazole
• IUPAC传统名: 4-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methyl-1,3-thiazole
• 别名: 2-(3-methoxyphenyl)-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: 11.679011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5084481
• LogD (pH = 7.4): 1.7211065
• Log P: 1.7247082
• 摩尔折射率: 106.1144 cm^3
• 极化性: 36.70889 Å^3
• 极化表面积: 71.11 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: 1.03
• LOG S: -2.66
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3