(2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide

• ChemBase ID: 490799
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1(N[C@H](C(=O)N)[C@H](O)C)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N[C@H](C(=O)N)[C@H](O)C)C
• InChI: InChI=1S/C12H20N4O2/c1-4-5-9-6-14-8(3)15-12(9)16-10(7(2)17)11(13)18/h6-7,10,17H,4-5H2,1-3H3,(H2,13,18)(H,14,15,16)/t7-,10+/m1/s1
• InChIKey: HXQHCMGCBBYDEV-XCBNKYQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide
• Synonyms: (2S,3R)-3-hydroxy-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25619
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.053659074
• LogD (pH = 7.4): 0.6842091
• Log P: 0.70352376
• Molar Refractivity: 70.4604 cm^3
• Polarizability: 26.115215 Å^3
• Polar Surface Area: 101.13 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: 0.64
• LOG S: -1.58
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6