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

• ChemBase ID: 366057
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: [C@@H](Nc1nc(c2c(nc(cc2)C)C)ccn1)(C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)Nc1nccc(n1)c1ccc(nc1C)C)O
• InChI: InChI=1S/C15H19N5O2/c1-8-4-5-11(9(2)18-8)12-6-7-17-15(19-12)20-13(10(3)21)14(16)22/h4-7,10,13,21H,1-3H3,(H2,16,22)(H,17,19,20)/t10-,13+/m1/s1
• InChIKey: OOVBTSPEGYTTOA-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.618143
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.59998417
• LogD (pH = 7.4): -0.12275539
• Log P: -0.1110868
• Molar Refractivity: 83.0156 cm^3
• Polarizability: 32.45436 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.56
• LOG S: -1.88
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5