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

• ChemBase编号: 669654
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CSCC[C@@H](C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C19H22N4O2S/c1-13(24)21-16(8-9-26-2)19(25)23-11-15-10-20-18(22-17(15)12-23)14-6-4-3-5-7-14/h3-7,10,16H,8-9,11-12H2,1-2H3,(H,21,24)/t16-/m0/s1
• InChIKey: FRDPYXMUQZSTJN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-4-(methylsulfanyl)-1-oxo-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-2-yl]acetamide
• 别名: N-{(1S)-3-(methylthio)-1-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]propyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.48592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6671093
• LogD (pH = 7.4): 1.6671233
• Log P: 1.6671268
• 摩尔折射率: 113.3658 cm^3
• 极化性: 40.12911 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: 1.8
• LOG S: -3.44
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6