N,2-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 498364
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H17N5O/c1-13-18-9-15(10-19-13)17(23)21(2)11-14-8-20-22(12-14)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3
• InChIKey: XXMYECALRIAMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: N,2-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5236633
• LogD (pH = 7.4): 1.5237122
• Log P: 1.5237129
• Molar Refractivity: 89.1928 cm^3
• Polarizability: 33.488884 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.38
• LOG S: -1.77
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4