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

• ChemBase编号: 596395
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2nsnc2)CC1)C1CCC1
• Canonical SMILES: O=C(c1nsnc1)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C18H20N6OS/c25-18(15-11-20-26-22-15)23-9-6-13(7-10-23)24-16(12-3-1-4-12)21-14-5-2-8-19-17(14)24/h2,5,8,11-13H,1,3-4,6-7,9-10H2
• InChIKey: OPPBSIJZVQNXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: 2-cyclobutyl-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): 1.8558508
• LogD (pH = 7.4): 1.856567
• Log P: 1.8565762
• 摩尔折射率: 98.8988 cm^3
• 极化性: 37.54867 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.31
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3