4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 497853
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: n1c(c(C(=O)N[C@@H]2[C@@H](O)CCCC2)cnc1c1ccccc1)O
• Canonical SMILES: O[C@H]1CCCC[C@@H]1NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-14-9-5-4-8-13(14)19-16(22)12-10-18-15(20-17(12)23)11-6-2-1-3-7-11/h1-3,6-7,10,13-14,21H,4-5,8-9H2,(H,19,22)(H,18,20,23)/t13-,14-/m0/s1
• InChIKey: YMXIZUXCKJUFKP-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(1S*,2S*)-2-hydroxycyclohexyl]-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.789754
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0532706
• LogD (pH = 7.4): 3.0531023
• Log P: 3.0532742
• Molar Refractivity: 96.7786 cm^3
• Polarizability: 33.206833 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.79
• LOG S: -3.01
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 3