2-amino-N-[(2S)-oxolan-2-ylmethyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 629614
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NC[C@H]1OCCC1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C16H18N4O2/c17-16-19-10-13(14(20-16)11-5-2-1-3-6-11)15(21)18-9-12-7-4-8-22-12/h1-3,5-6,10,12H,4,7-9H2,(H,18,21)(H2,17,19,20)/t12-/m0/s1
• InChIKey: CJBMVGBLFQLVPE-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2S)-oxolan-2-ylmethyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(2S)-oxolan-2-ylmethyl]-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-4-phenyl-N-[(2S)-tetrahydrofuran-2-ylmethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.512021
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4243187
• LogD (pH = 7.4): 1.4255607
• Log P: 1.4255766
• Molar Refractivity: 84.3627 cm^3
• Polarizability: 32.635235 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -1.87
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4