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

• ChemBase编号: 498949
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(n1ncc(c1)C)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(n1ncc(c1)C)C
• InChI: InChI=1S/C18H23N5O3/c1-5-22-10-15-14(18(22)25)6-13(17(21-15)26-4)8-19-16(24)12(3)23-9-11(2)7-20-23/h6-7,9,12H,5,8,10H2,1-4H3,(H,19,24)
• InChIKey: VJSODRQSVKMFDL-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)-2-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(4-methylpyrazol-1-yl)propanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.481938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8089966
• LogD (pH = 7.4): 0.80909324
• Log P: 0.8090948
• 摩尔折射率: 108.1852 cm^3
• 极化性: 36.367836 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 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: -3.35
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6