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

• ChemBase编号: 460059
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C19H23N5O3/c1-3-23-11-15-13(19(23)26)8-12(18(22-15)27-2)9-20-17(25)14-10-21-24-7-5-4-6-16(14)24/h8,10H,3-7,9,11H2,1-2H3,(H,20,25)
• InChIKey: OHDWGQATBYGSAW-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)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.412859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5995879
• LogD (pH = 7.4): 0.5996274
• Log P: 0.59962827
• 摩尔折射率: 112.3648 cm^3
• 极化性: 37.20268 Å^3
• 极化表面积: 89.35 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: 0.91
• LOG S: -2.67
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5