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

• ChemBase编号: 790203
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: N1(C(=O)c2nc(sc2)CCC)C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C18H19N5OS/c1-2-3-15-22-14(10-25-15)18(24)23-9-6-13-16(21-11-20-13)17(23)12-4-7-19-8-5-12/h4-5,7-8,10-11,17H,2-3,6,9H2,1H3,(H,20,21)
• InChIKey: MKAASIQDHBPWEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1754954
• LogD (pH = 7.4): 1.7085378
• Log P: 1.7214707
• 摩尔折射率: 95.9785 cm^3
• 极化性: 36.31038 Å^3
• 极化表面积: 74.77 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: -0.15
• LOG S: -1.65
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4