N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 420204
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: n1c(c(C(=O)NCC2CCCCC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCC1CCCCC1
• InChI: InChI=1S/C18H21N3O2/c22-17(20-11-13-7-3-1-4-8-13)15-12-19-16(21-18(15)23)14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H,20,22)(H,19,21,23)
• InChIKey: PGDAYJIWOCGESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-(cyclohexylmethyl)-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.793046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4224195
• LogD (pH = 7.4): 4.4222527
• Log P: 4.4224234
• Molar Refractivity: 100.1479 cm^3
• Polarizability: 34.419983 Å^3
• Polar Surface Area: 75.11 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: 3.89
• LOG S: -4.79
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4