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

• ChemBase ID: 587092
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butan-1-ol
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)butan-1-ol
• Synonyms: (2S)-4-(methylthio)-2-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3026297
• LogD (pH = 7.4): 2.312389
• Log P: 2.3125148
• Molar Refractivity: 96.7766 cm^3
• Polarizability: 36.17054 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.59
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7