N4-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 712236
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: n1(ncc(c1)CNc1nc(nc(c1)N)C)Cc1ccccc1
• Canonical SMILES: Nc1cc(NCc2cnn(c2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C16H18N6/c1-12-20-15(17)7-16(21-12)18-8-14-9-19-22(11-14)10-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H3,17,18,20,21)
• InChIKey: ARGNHIYJJLECLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1-benzylpyrazol-4-yl)methyl]-2-methylpyrimidine-4,6-diamine
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.251781
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.034438595
• LogD (pH = 7.4): 1.338659
• Log P: 2.3777814
• Molar Refractivity: 100.9965 cm^3
• Polarizability: 32.167793 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -2.14
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5