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

• ChemBase编号: 571641
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nn(c(=O)cc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H19N5O4/c1-4-22-9-13-11(17(22)25)7-10(16(19-13)26-3)8-18-15(24)12-5-6-14(23)21(2)20-12/h5-7H,4,8-9H2,1-3H3,(H,18,24)
• InChIKey: KMDGHUBYMYMRTL-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-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.085865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2658094
• LogD (pH = 7.4): -0.26580825
• Log P: -0.26580742
• 摩尔折射率: 94.7331 cm^3
• 极化性: 34.75168 Å^3
• 极化表面积: 104.2 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: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.04
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5