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

• ChemBase编号: 685294
• 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)c2ccncc2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCc2c(C1c1ccncc1)nc[nH]2)C
• InChI: InChI=1S/C17H17N5OS/c1-10-16(24-11(2)21-10)17(23)22-8-5-13-14(20-9-19-13)15(22)12-3-6-18-7-4-12/h3-4,6-7,9,15H,5,8H2,1-2H3,(H,19,20)
• InChIKey: KNEHRKHHOAZSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(dimethyl-1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 4-[5-(dimethyl-1,3-thiazole-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(2,4-dimethyl-1,3-thiazol-5-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: 12.332554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09173961
• LogD (pH = 7.4): 0.44139123
• Log P: 0.45432547
• 摩尔折射率: 91.4982 cm^3
• 极化性: 34.39873 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: -0.75
• LOG S: -1.04
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2