3-ethyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 609144
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(c3c(F)cccc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c1-2-26-17-15(23-19(26)21)11-13(12-22-17)18(27)25-9-7-24(8-10-25)16-6-4-3-5-14(16)20/h3-6,11-12H,2,7-10H2,1H3,(H2,21,23)
• InChIKey: HVGUCQWHCSOSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9884318
• LogD (pH = 7.4): 2.0235674
• Log P: 2.024036
• 摩尔折射率: 102.22 cm^3
• 极化性: 37.71984 Å^3
• 极化表面积: 80.28 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: 0.62
• LOG S: -3.2
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3