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

• ChemBase编号: 353683
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CSCC[C@@H](C(=O)N1Cc2c(C1)cnc(n2)CC)NC(=O)C
• InChI: InChI=1S/C15H22N4O2S/c1-4-14-16-7-11-8-19(9-13(11)18-14)15(21)12(5-6-22-3)17-10(2)20/h7,12H,4-6,8-9H2,1-3H3,(H,17,20)/t12-/m0/s1
• InChIKey: GBBQZMXVEMUQJH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{2-ethyl-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-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-[(2-ethyl-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: 12.401624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47267732
• LogD (pH = 7.4): 0.47275215
• Log P: 0.4727571
• 摩尔折射率: 87.206 cm^3
• 极化性: 33.489754 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.84
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6