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

• ChemBase编号: 839233
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1n[nH]cc1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1n[nH]cc1)CCc1ccccn1
• InChI: InChI=1S/C20H20N6O3/c1-29-19-13(11-22-18(27)16-5-8-23-25-16)10-15-17(24-19)12-26(20(15)28)9-6-14-4-2-3-7-21-14/h2-5,7-8,10H,6,9,11-12H2,1H3,(H,22,27)(H,23,25)
• InChIKey: MYDDFFGFQQOGDK-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)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({2-methoxy-5-oxo-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[2-methoxy-5-oxo-6-(2-pyridin-2-ylethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423652
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.593138
• LogD (pH = 7.4): 0.6325182
• Log P: 0.63716036
• 摩尔折射率: 106.118 cm^3
• 极化性: 39.414883 Å^3
• 极化表面积: 113.1 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: 6
• 质子供体: 2
• Log P: -0.76
• LOG S: -1.42
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 7