methyl 3-ethyl-2-[2-(trifluoromethyl)morpholin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 336446
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(n(c2c(n1)cc(C(=O)OC)cn2)CC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)nc(n2CC)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O3/c1-3-22-12-10(6-9(7-19-12)13(23)24-2)20-14(22)21-4-5-25-11(8-21)15(16,17)18/h6-7,11H,3-5,8H2,1-2H3
• InChIKey: NNABUSYWZPLDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-ethyl-2-[2-(trifluoromethyl)morpholin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-ethyl-2-[2-(trifluoromethyl)morpholin-4-yl]imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-ethyl-2-[2-(trifluoromethyl)morpholin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5815322
• LogD (pH = 7.4): 2.5819066
• Log P: 2.5819113
• 摩尔折射率: 82.5315 cm^3
• 极化性: 30.891054 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5