6-ethyl-3-({[1-(4-fluorophenyl)propan-2-yl]amino}methyl)-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 770896
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(Cc1ccc(F)cc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H24FN3O2/c1-4-24-12-18-17(20(24)25)10-15(19(23-18)26-3)11-22-13(2)9-14-5-7-16(21)8-6-14/h5-8,10,13,22H,4,9,11-12H2,1-3H3
• InChIKey: YKCIHQPXMLRPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-({[1-(4-fluorophenyl)propan-2-yl]amino}methyl)-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-ethyl-3-({[1-(4-fluorophenyl)propan-2-yl]amino}methyl)-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-3-({[2-(4-fluorophenyl)-1-methylethyl]amino}methyl)-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.011524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.045246083
• LogD (pH = 7.4): 1.7345641
• Log P: 2.8106194
• 摩尔折射率: 99.5814 cm^3
• 极化性: 37.647804 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.95
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7