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

• ChemBase编号: 485608
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)COC)OC)CCc1ncccc1
• Canonical SMILES: COCC(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1
• InChI: InChI=1S/C19H22N4O4/c1-26-12-17(24)21-10-13-9-15-16(22-18(13)27-2)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: NEYIYMZNLVVEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12514363
• LogD (pH = 7.4): -0.08175505
• Log P: -0.08116992
• 摩尔折射率: 98.5855 cm^3
• 极化性: 37.58812 Å^3
• 极化表面积: 93.65 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -1.33
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8