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

• ChemBase编号: 816583
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2nc([nH]c2CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H17N5O2S/c1-26-13-4-2-12(3-5-13)17-20-14-6-7-23(10-15(14)21-17)18(25)16-11-24-8-9-27-19(24)22-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,20,21)
• InChIKey: ZPSYUIGOILNFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5014476
• LogD (pH = 7.4): 1.7582395
• Log P: 1.7628556
• 摩尔折射率: 123.9197 cm^3
• 极化性: 38.816837 Å^3
• 极化表面积: 75.52 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: 2.63
• LOG S: -4.21
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3