N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase ID: 679641
• Molecular Formular: C17H16N6O2
• Molecular Mass: 336.34794
• Monoisotopic Mass: 336.13347378
• SMILES: n1c(cc(nc1C)CNC(=O)c1cnc(nc1)Nc1ccccc1)O
• Canonical SMILES: Oc1cc(CNC(=O)c2cnc(nc2)Nc2ccccc2)nc(n1)C
• InChI: InChI=1S/C17H16N6O2/c1-11-21-14(7-15(24)22-11)10-18-16(25)12-8-19-17(20-9-12)23-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,25)(H,19,20,23)(H,21,22,24)
• InChIKey: MPDHISIIIPPJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.889313
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.7527016
• LogD (pH = 7.4): 1.7527003
• Log P: 1.7527142
• Molar Refractivity: 92.8031 cm^3
• Polarizability: 34.15454 Å^3
• Polar Surface Area: 112.92 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: -0.41
• LOG S: -2.61
• Polar Surface Area: 112.92 Å^2
• Rotatable Bonds: 5