2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 828130
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nc(cs1)C(=O)N)N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H17N5O2S/c1-24-11-4-2-3-10(7-11)16-19-12-5-6-22(8-13(12)20-16)17-21-14(9-25-17)15(18)23/h2-4,7,9H,5-6,8H2,1H3,(H2,18,23)(H,19,20)
• InChIKey: VFPBTJNJFRNNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.179191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4657254
• LogD (pH = 7.4): 1.9349597
• Log P: 1.9465852
• 摩尔折射率: 105.7822 cm^3
• 极化性: 36.022182 Å^3
• 极化表面积: 97.13 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: 2
• Log P: 0.54
• LOG S: -2.25
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 4