4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 784937
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(c(C(=O)N[C@@H](Cc2ccccc2)CO)cnc1c1ncccc1)O
• Canonical SMILES: OC[C@@H](NC(=O)c1cnc(nc1O)c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-12-14(10-13-6-2-1-3-7-13)22-18(25)15-11-21-17(23-19(15)26)16-8-4-5-9-20-16/h1-9,11,14,24H,10,12H2,(H,22,25)(H,21,23,26)/t14-/m0/s1
• InChIKey: MVAGBMADBOLUGB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-hydroxyethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619382
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9304626
• LogD (pH = 7.4): 2.9302435
• Log P: 2.9304984
• Molar Refractivity: 107.2041 cm^3
• Polarizability: 37.115463 Å^3
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.7
• LOG S: -3.21
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 6