N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 575699
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nc(c(C(=O)NCc2cn(nc2)Cc2ccccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-17(11-21-19(23-14)24(2)3)18(26)20-9-16-10-22-25(13-16)12-15-7-5-4-6-8-15/h4-8,10-11,13H,9,12H2,1-3H3,(H,20,26)
• InChIKey: OZQSPDUWQPBVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.917999
• LogD (pH = 7.4): 1.9190447
• Log P: 1.9190582
• Molar Refractivity: 113.7921 cm^3
• Polarizability: 37.559307 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.77
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6