N-[(2S)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 457309
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CSCC[C@@H](C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)NC(=O)C
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)7-16-18-8-13-9-21(10-15(13)20-16)17(23)14(5-6-24-4)19-12(3)22/h8,11,14H,5-7,9-10H2,1-4H3,(H,19,22)/t14-/m0/s1
• InChIKey: WRZXJALIIUYFCR-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.243029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2008595
• LogD (pH = 7.4): 1.2009206
• Log P: 1.2009271
• 摩尔折射率: 96.3556 cm^3
• 极化性: 37.161125 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7