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

• ChemBase编号: 414381
• 分子式: C15H19F3N6O
• 平均质量: 356.3461696
• 单一同位素质量: 356.15724392
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CC(F)(F)F)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N6O/c1-2-24-12-11(21-14(24)19)7-10(8-20-12)13(25)23-5-3-22(4-6-23)9-15(16,17)18/h7-8H,2-6,9H2,1H3,(H2,19,21)
• InChIKey: QQSWEAQPZKRFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(2,2,2-trifluoroethyl)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): 0.9096935
• LogD (pH = 7.4): 0.9448414
• Log P: 0.94530994
• 摩尔折射率: 86.9552 cm^3
• 极化性: 31.872374 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.21
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4