N-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2-methylpropanamide

• ChemBase编号: 366630
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)CNC(=O)C(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C14H20N4O2/c1-4-12-15-5-10-7-18(8-11(10)17-12)13(19)6-16-14(20)9(2)3/h5,9H,4,6-8H2,1-3H3,(H,16,20)
• InChIKey: SXQYTMGLZYWRGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-2-methylpropanamide
• 别名: N-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.573075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5188539
• LogD (pH = 7.4): 0.51893
• Log P: 0.51893365
• 摩尔折射率: 74.8248 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