2-amino-3-ethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 857455
• 分子式: C12H14F3N5OS
• 平均质量: 333.3326696
• 单一同位素质量: 333.08711575
• SMILES: n1(c(nc2c1ncc(C(=O)NCCSC(F)(F)F)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C12H14F3N5OS/c1-2-20-9-8(19-11(20)16)5-7(6-18-9)10(21)17-3-4-22-12(13,14)15/h5-6H,2-4H2,1H3,(H2,16,19)(H,17,21)
• InChIKey: JHQKNVNSMHVZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-{2-[(trifluoromethyl)thio]ethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.362487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.016635
• LogD (pH = 7.4): 2.051827
• Log P: 2.0522962
• 摩尔折射率: 77.9108 cm^3
• 极化性: 28.706676 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.03
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6