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

• ChemBase编号: 654251
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(CC)C)OC)CCc1ncccc1
• Canonical SMILES: CCC(C(=O)NCc1cc2c(nc1OC)CN(C2=O)CCc1ccccn1)C
• InChI: InChI=1S/C21H26N4O3/c1-4-14(2)19(26)23-12-15-11-17-18(24-20(15)28-3)13-25(21(17)27)10-8-16-7-5-6-9-22-16/h5-7,9,11,14H,4,8,10,12-13H2,1-3H3,(H,23,26)
• InChIKey: MDLHNWDNJNRBQX-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-methylbutanamide
• 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-methylbutanamide
• 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-methylbutanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.7370687
• LogD (pH = 7.4): 1.7804579
• Log P: 1.7810425
• 摩尔折射率: 105.9345 cm^3
• 极化性: 40.540348 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
• Acid pKa: 13.943396
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.87
• LOG S: -1.43
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5