N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase编号: 629441
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CSC)OC)CCc1ncccc1
• Canonical SMILES: CSCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1
• InChI: InChI=1S/C19H22N4O3S/c1-26-18-13(10-21-17(24)12-27-2)9-15-16(22-18)11-23(19(15)25)8-6-14-5-3-4-7-20-14/h3-5,7,9H,6,8,10-12H2,1-2H3,(H,21,24)
• InChIKey: ZNPCVLHTPKBJDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.893663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66255254
• LogD (pH = 7.4): 0.7059417
• Log P: 0.7065263
• 摩尔折射率: 104.6123 cm^3
• 极化性: 39.934834 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.19
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8