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

• ChemBase编号: 732839
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2scnc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1cncs1)nccc2
• InChI: InChI=1S/C18H21N5OS/c1-2-4-16-21-14-5-3-8-20-17(14)23(16)13-6-9-22(10-7-13)18(24)15-11-19-12-25-15/h3,5,8,11-13H,2,4,6-7,9-10H2,1H3
• InChIKey: LYHPAJUTSYZKMQ-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-(1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-(1,3-thiazole-5-carbonyl)piperidine
• 别名: 2-propyl-3-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7992461
• LogD (pH = 7.4): 1.8002335
• Log P: 1.800246
• 摩尔折射率: 96.7148 cm^3
• 极化性: 37.248825 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -4.06
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2