methyl 3-acetamido-1-methyl-5-[(1,1,1-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 404180
• 分子式: C16H19F3N4O3
• 平均质量: 372.3422696
• 单一同位素质量: 372.14092515
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(F)(F)F)CC)NC(=O)C)C(=O)OC
• Canonical SMILES: CCC(C(F)(F)F)Nc1cnc2c(c1)c(NC(=O)C)c(n2C)C(=O)OC
• InChI: InChI=1S/C16H19F3N4O3/c1-5-11(16(17,18)19)22-9-6-10-12(21-8(2)24)13(15(25)26-4)23(3)14(10)20-7-9/h6-7,11,22H,5H2,1-4H3,(H,21,24)
• InChIKey: UAIGQFHPCQIVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-methyl-5-[(1,1,1-trifluorobutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-methyl-5-[(1,1,1-trifluorobutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-methyl-5-{[1-(trifluoromethyl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.620785
• LogD (pH = 7.4): 2.6235626
• Log P: 2.6236336
• 摩尔折射率: 91.1894 cm^3
• 极化性: 32.955627 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4