(1r,4r)-4-{[6-amino-2-(benzylsulfanyl)pyrimidin-4-yl]amino}cyclohexan-1-ol

• ChemBase ID: 595477
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: n1c(nc(cc1N[C@@H]1CC[C@H](CC1)O)N)SCc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1cc(N)nc(n1)SCc1ccccc1
• InChI: InChI=1S/C17H22N4OS/c18-15-10-16(19-13-6-8-14(22)9-7-13)21-17(20-15)23-11-12-4-2-1-3-5-12/h1-5,10,13-14,22H,6-9,11H2,(H3,18,19,20,21)/t13-,14-
• InChIKey: WDIITSIURJPZKN-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[6-amino-2-(benzylsulfanyl)pyrimidin-4-yl]amino}cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-{[6-amino-2-(benzylsulfanyl)pyrimidin-4-yl]amino}cyclohexan-1-ol
• Synonyms: trans-4-{[6-amino-2-(benzylthio)pyrimidin-4-yl]amino}cyclohexanol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4898914
• LogD (pH = 7.4): 2.823145
• Log P: 3.222753
• Molar Refractivity: 98.2939 cm^3
• Polarizability: 36.26081 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.256571

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.88
• LOG S: -4.07
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5