3-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-(4-methylphenyl)urea

• ChemBase编号: 513298
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Nc1ccc(cc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O3/c1-4-23-11-16-15(18(23)24)9-13(17(22-16)26-3)10-20-19(25)21-14-7-5-12(2)6-8-14/h5-9H,4,10-11H2,1-3H3,(H2,20,21,25)
• InChIKey: SAYIXSIEAREGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-(4-methylphenyl)urea
• IUPAC传统名: 3-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-(4-methylphenyl)urea
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-N'-(4-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.670615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0455928
• LogD (pH = 7.4): 2.0455945
• Log P: 2.0455947
• 摩尔折射率: 100.4208 cm^3
• 极化性: 36.96871 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.39
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5