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

• ChemBase编号: 769899
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCN1OCCCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H26N4O4/c1-3-21-12-15-14(18(21)24)10-13(17(20-15)25-2)11-19-16(23)6-8-22-7-4-5-9-26-22/h10H,3-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: CZLKBJGJMOVAJF-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)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.969858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22882356
• LogD (pH = 7.4): -0.22816059
• Log P: -0.22815202
• 摩尔折射率: 96.8694 cm^3
• 极化性: 37.062782 Å^3
• 极化表面积: 84.0 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.56
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7