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

• ChemBase编号: 481142
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H20N6O3/c1-4-23-10-14-12(18(23)26)7-11(16(21-14)27-3)8-19-15(25)13-9-20-24-6-5-22(2)17(13)24/h5-7,9H,4,8,10H2,1-3H3,(H,19,25)
• InChIKey: GOQAKJZLWAAYIW-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)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.028742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59074247
• LogD (pH = 7.4): 0.59074366
• Log P: 0.5907446
• 摩尔折射率: 109.5116 cm^3
• 极化性: 36.356613 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.21
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5