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

• ChemBase编号: 679604
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1c(n(nc1C)C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N5O3/c1-6-25-11-17-16(20(25)27)9-14(19(22-17)28-5)10-21-18(26)8-7-15-12(2)23-24(4)13(15)3/h9H,6-8,10-11H2,1-5H3,(H,21,26)
• InChIKey: XUYUODJIOXTYPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.965433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6596521
• LogD (pH = 7.4): 0.66214234
• Log P: 0.6621743
• 摩尔折射率: 118.2153 cm^3
• 极化性: 39.8766 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.55
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7