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

• ChemBase ID: 535163
• Molecular Formular: C11H19N5O
• Molecular Mass: 237.30146
• Monoisotopic Mass: 237.15896025
• SMILES: c1(ncnc(c1)CCN)N[C@H](C(=O)N)C(C)C
• Canonical SMILES: NCCc1ncnc(c1)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C11H19N5O/c1-7(2)10(11(13)17)16-9-5-8(3-4-12)14-6-15-9/h5-7,10H,3-4,12H2,1-2H3,(H2,13,17)(H,14,15,16)/t10-/m0/s1
• InChIKey: HGFCKUIVPDUKBQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132705
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3272355
• LogD (pH = 7.4): -2.4195814
• Log P: -0.31147566
• Molar Refractivity: 67.2765 cm^3
• Polarizability: 25.233644 Å^3
• Polar Surface Area: 106.92 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: -0.02
• LOG S: -2.23
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 6