N4-[(3S,4R)-4-ethoxyoxolan-3-yl]-N6-(propan-2-yl)pyrimidine-4,6-diamine

• ChemBase ID: 648549
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(ncnc(c1)NC(C)C)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1Nc1ncnc(c1)NC(C)C
• InChI: InChI=1S/C13H22N4O2/c1-4-19-11-7-18-6-10(11)17-13-5-12(14-8-15-13)16-9(2)3/h5,8-11H,4,6-7H2,1-3H3,(H2,14,15,16,17)/t10-,11-/m0/s1
• InChIKey: UNTVAOMDAFORNY-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3S,4R)-4-ethoxyoxolan-3-yl]-N6-(propan-2-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(3S,4R)-4-ethoxyoxolan-3-yl]-N6-isopropylpyrimidine-4,6-diamine
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-N'-isopropylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.618689
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.30106091
• LogD (pH = 7.4): 0.98978925
• Log P: 1.1684558
• Molar Refractivity: 77.1113 cm^3
• Polarizability: 28.062132 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.34
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 6