[(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 553728
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1c(N2C[C@H]([C@@H](C2)CO)CO)cc(nc1SCc1ccc(cc1)C)N
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)c1nc(SCc2ccc(cc2)C)nc(c1)N
• InChI: InChI=1S/C18H24N4O2S/c1-12-2-4-13(5-3-12)11-25-18-20-16(19)6-17(21-18)22-7-14(9-23)15(8-22)10-24/h2-6,14-15,23-24H,7-11H2,1H3,(H2,19,20,21)/t14-,15-/m0/s1
• InChIKey: WWNUSZURSHFEDG-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3S,4S)-1-(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3S*,4S*)-1-{6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}pyrrolidine-3,4-diyl)dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114583
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.62901944
• LogD (pH = 7.4): 1.9744183
• Log P: 2.3043876
• Molar Refractivity: 105.0302 cm^3
• Polarizability: 38.650978 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.85
• LOG S: -3.41
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6