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

• ChemBase ID: 502564
• Molecular Formular: C11H20N4O
• Molecular Mass: 224.3027
• Monoisotopic Mass: 224.16371128
• SMILES: c1(ncnc(c1)CCN)N[C@@H](C(C)C)CO
• Canonical SMILES: NCCc1ncnc(c1)N[C@@H](C(C)C)CO
• InChI: InChI=1S/C11H20N4O/c1-8(2)10(6-16)15-11-5-9(3-4-12)13-7-14-11/h5,7-8,10,16H,3-4,6,12H2,1-2H3,(H,13,14,15)/t10-/m1/s1
• InChIKey: DKYTWBRGVWMSRS-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097493
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8435292
• LogD (pH = 7.4): -1.933333
• Log P: 0.17519242
• Molar Refractivity: 65.5869 cm^3
• Polarizability: 24.633444 Å^3
• Polar Surface Area: 84.06 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: 0.23
• LOG S: -0.03
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6