(2R)-2-amino-3-(ethylsulfanyl)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase ID: 343517
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: N1(C(=O)[C@@H](N)CSCC)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: CCSC[C@@H](C(=O)N1Cc2c(C1)nc(nc2)Cc1ccc(cc1)OC)N
• InChI: InChI=1S/C19H24N4O2S/c1-3-26-12-16(20)19(24)23-10-14-9-21-18(22-17(14)11-23)8-13-4-6-15(25-2)7-5-13/h4-7,9,16H,3,8,10-12,20H2,1-2H3/t16-/m0/s1
• InChIKey: MDXUCWSTVDWTTL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(ethylsulfanyl)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC Traditional name: (2R)-2-amino-3-(ethylsulfanyl)-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• Synonyms: (2R)-3-(ethylthio)-1-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89621043
• LogD (pH = 7.4): 0.83306396
• Log P: 1.5725332
• Molar Refractivity: 104.4068 cm^3
• Polarizability: 40.364346 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -3.5
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 7