N-[(2R)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxobutan-2-yl]acetamide

• ChemBase编号: 662381
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)[C@H](NC(=O)C)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)[C@H](NC(=O)C)CC
• InChI: InChI=1S/C14H20N4O2/c1-4-11(16-9(3)19)14(20)18-7-10-6-15-13(5-2)17-12(10)8-18/h6,11H,4-5,7-8H2,1-3H3,(H,16,19)/t11-/m1/s1
• InChIKey: JKRVYPAMUFBLAU-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2R)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-1-oxobutan-2-yl]acetamide
• 别名: N-{(1R)-1-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.368593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35092726
• LogD (pH = 7.4): 0.3510018
• Log P: 0.35100704
• 摩尔折射率: 74.6413 cm^3
• 极化性: 28.590519 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.21
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4