2-amino-6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-4-carboxamide

• ChemBase ID: 457664
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N(C(=O)c1nc(nc(c1)C)N)C(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H19N5O/c1-12-3-5-14(6-4-12)17(15-7-9-21-10-8-15)24-18(25)16-11-13(2)22-19(20)23-16/h3-11,17H,1-2H3,(H,24,25)(H2,20,22,23)
• InChIKey: INBLIQIFCMDKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-methyl-N-[(4-methylphenyl)(4-pyridinyl)methyl]-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.188254
• LogD (pH = 7.4): 2.2940187
• Log P: 2.2955947
• Molar Refractivity: 97.343 cm^3
• Polarizability: 36.168797 Å^3
• Polar Surface Area: 93.79 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: 2.49
• LOG S: -4.79
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4