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

• ChemBase编号: 587092
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(c2c(nc(nc2)N[C@@H](CCSC)CO)CC1)c1ccccc1
• Canonical SMILES: CSCC[C@H](Nc1ncc2c(n1)CCN2c1ccccc1)CO
• InChI: InChI=1S/C17H22N4OS/c1-23-10-8-13(12-22)19-17-18-11-16-15(20-17)7-9-21(16)14-5-3-2-4-6-14/h2-6,11,13,22H,7-10,12H2,1H3,(H,18,19,20)/t13-/m0/s1
• InChIKey: MUGSWOHEJYIGQN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butan-1-ol
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butan-1-ol
• 别名: (2S)-4-(methylthio)-2-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.016446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3026297
• LogD (pH = 7.4): 2.312389
• Log P: 2.3125148
• 摩尔折射率: 96.7766 cm^3
• 极化性: 36.17054 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.59
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7