2-amino-N-(1,3-dihydroxypropan-2-yl)-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 423354
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1(C(=O)NC(CO)CO)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OCC(NC(=O)c1cnc(nc1c1ccccc1)N)CO
• InChI: InChI=1S/C14H16N4O3/c15-14-16-6-11(13(21)17-10(7-19)8-20)12(18-14)9-4-2-1-3-5-9/h1-6,10,19-20H,7-8H2,(H,17,21)(H2,15,16,18)
• InChIKey: HWFBASLJQYWUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1,3-dihydroxypropan-2-yl)-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-(1,3-dihydroxypropan-2-yl)-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344105
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3147025
• LogD (pH = 7.4): -0.31346524
• Log P: -0.31344938
• Molar Refractivity: 78.3628 cm^3
• Polarizability: 30.238634 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.03
• LOG S: -2.64
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 5