N-[1-(carbamoylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 420319
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1c(c(C(=O)NC2CCN(CC(=O)N)CC2)cnc1c1ccccc1)O
• Canonical SMILES: NC(=O)CN1CCC(CC1)NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C18H21N5O3/c19-15(24)11-23-8-6-13(7-9-23)21-17(25)14-10-20-16(22-18(14)26)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H2,19,24)(H,21,25)(H,20,22,26)
• InChIKey: CFUHAUOWDOHQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(carbamoylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(carbamoylmethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.793751
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.23981261
• LogD (pH = 7.4): 1.0543424
• Log P: 1.1746762
• Molar Refractivity: 107.7608 cm^3
• Polarizability: 37.174526 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.11
• LOG S: -3.19
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 5