(2R)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-methylbutan-1-ol

• ChemBase ID: 391506
• Molecular Formular: C10H18N4O
• Molecular Mass: 210.27612
• Monoisotopic Mass: 210.14806122
• SMILES: c1(ncnc(c1)CN)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)Nc1ncnc(c1)CN
• InChI: InChI=1S/C10H18N4O/c1-7(2)9(5-15)14-10-3-8(4-11)12-6-13-10/h3,6-7,9,15H,4-5,11H2,1-2H3,(H,12,13,14)/t9-/m0/s1
• InChIKey: WSHOZXFMPHIUCE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-methylbutan-1-ol
• IUPAC Traditional name: (2R)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-methylbutan-1-ol
• Synonyms: (2R)-2-{[6-(aminomethyl)pyrimidin-4-yl]amino}-3-methylbutan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097059
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.733557
• LogD (pH = 7.4): -1.11494
• Log P: -0.061820325
• Molar Refractivity: 60.8875 cm^3
• Polarizability: 22.869106 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.14
• LOG S: 0.39
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 5