4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 560350
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2nsnc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1nsnc1)nccc2
• InChI: InChI=1S/C17H20N6OS/c1-2-4-15-20-13-5-3-8-18-16(13)23(15)12-6-9-22(10-7-12)17(24)14-11-19-25-21-14/h3,5,8,11-12H,2,4,6-7,9-10H2,1H3
• InChIKey: MSSMJJVIVKVICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: 2-propyl-3-[1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7763203
• LogD (pH = 7.4): 1.7773032
• Log P: 1.7773159
• 摩尔折射率: 96.1265 cm^3
• 极化性: 36.433098 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.73
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2