2-(4-{[(1R,3R)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 733755
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(nc(cc(n1)C)N[C@H]1C[C@H](N)CC1)c1c(O)cccc1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H20N4O/c1-10-8-15(19-12-7-6-11(17)9-12)20-16(18-10)13-4-2-3-5-14(13)21/h2-5,8,11-12,21H,6-7,9,17H2,1H3,(H,18,19,20)/t11-,12-/m1/s1
• InChIKey: LHRKXSWCSSXETN-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(1R,3R)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{[(1R,3R)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-(4-{[(1R*,3R*)-3-aminocyclopentyl]amino}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3554516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.89749813
• LogD (pH = 7.4): 0.74394953
• Log P: 0.97991896
• Molar Refractivity: 94.9097 cm^3
• Polarizability: 32.33041 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.12
• LOG S: -1.5
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 3