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

• ChemBase编号: 466571
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(CN1CCCC1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C19H28N4O3/c1-4-23-12-16-15(19(23)25)9-14(18(21-16)26-3)10-20-17(24)13(2)11-22-7-5-6-8-22/h9,13H,4-8,10-12H2,1-3H3,(H,20,24)
• InChIKey: AXDRZGYAPUJJTK-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-methyl-3-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methyl-3-(pyrrolidin-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-methyl-3-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.976705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.737968
• LogD (pH = 7.4): -1.6832981
• Log P: 0.70176923
• 摩尔折射率: 100.4917 cm^3
• 极化性: 38.175976 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.24
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7