2-[5-(dimethyl-1,3-thiazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 533601
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2ncccc2)nc(sc1C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(=O)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C17H17N5OS/c1-10-14(21-11(2)24-10)17(23)22-8-6-12-15(20-9-19-12)16(22)13-5-3-4-7-18-13/h3-5,7,9,16H,6,8H2,1-2H3,(H,19,20)
• InChIKey: QDSCWHMZDBDQEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1799471
• LogD (pH = 7.4): 1.5974258
• Log P: 1.6080773
• 摩尔折射率: 91.4349 cm^3
• 极化性: 34.399345 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.77
• LOG S: -1.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2