2-(ethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrimidine-5-carboxamide

• ChemBase ID: 364553
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(N[C@H]([C@@H](c1ccccc1)O)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C16H20N4O2/c1-3-17-16-18-9-13(10-19-16)15(22)20-11(2)14(21)12-7-5-4-6-8-12/h4-11,14,21H,3H2,1-2H3,(H,20,22)(H,17,18,19)/t11-,14-/m0/s1
• InChIKey: HUMLPCWBPAMYJU-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525728
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1430476
• LogD (pH = 7.4): 1.1431357
• Log P: 1.1431371
• Molar Refractivity: 86.5797 cm^3
• Polarizability: 31.939026 Å^3
• Polar Surface Area: 87.14 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: 0.91
• LOG S: -2.17
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6