N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 406122
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: C(=O)(N(Cc1cnc(nc1)N)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cc[nH]n1)Cc1cnc(nc1)N
• InChI: InChI=1S/C16H16N6O/c1-22(10-11-8-18-16(17)19-9-11)15(23)13-4-2-12(3-5-13)14-6-7-20-21-14/h2-9H,10H2,1H3,(H,20,21)(H2,17,18,19)
• InChIKey: WYFDWBOUKAJHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[(2-amino-5-pyrimidinyl)methyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2567834
• LogD (pH = 7.4): 1.2592887
• Log P: 1.2593207
• Molar Refractivity: 89.3047 cm^3
• Polarizability: 33.5376 Å^3
• Polar Surface Area: 100.79 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: -0.33
• LOG S: -2.48
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 4