(2S,3R)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-hydroxybutanamide

• ChemBase ID: 623737
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: [C@@H](Nc1nc(nc(c1)CCN)C)(C(=O)N)[C@H](O)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C11H19N5O2/c1-6(17)10(11(13)18)16-9-5-8(3-4-12)14-7(2)15-9/h5-6,10,17H,3-4,12H2,1-2H3,(H2,13,18)(H,14,15,16)/t6-,10+/m1/s1
• InChIKey: PEEQBQVHJYERPX-LDWIPMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173786
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.50648
• LogD (pH = 7.4): -3.2947893
• Log P: -1.1547465
• Molar Refractivity: 68.8678 cm^3
• Polarizability: 25.811153 Å^3
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.84
• LOG S: -1.64
• Polar Surface Area: 127.15 Å^2
• Rotatable Bonds: 6