5-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine

• ChemBase编号: 476594
• 分子式: C16H16F2N6S
• 平均质量: 362.4002464
• 单一同位素质量: 362.11252198
• SMILES: n1c(N2Cc3nc([nH]c3CC2)c2c(cc(cc2)F)F)snc1N(C)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)c1snc(n1)N(C)C
• InChI: InChI=1S/C16H16F2N6S/c1-23(2)15-21-16(25-22-15)24-6-5-12-13(8-24)20-14(19-12)10-4-3-9(17)7-11(10)18/h3-4,7H,5-6,8H2,1-2H3,(H,19,20)
• InChIKey: IGIYEYNPBQIBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine
• IUPAC传统名: 5-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine
• 别名: 5-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N,N-dimethyl-1,2,4-thiadiazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.785227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3297355
• LogD (pH = 7.4): 3.6351402
• Log P: 3.6410055
• 摩尔折射率: 105.2333 cm^3
• 极化性: 34.02165 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.79
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3