N4-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 678719
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc(c1)C)N
• Canonical SMILES: CCCn1nc(c(c1C)CNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C14H22N6/c1-5-6-20-11(4)12(10(3)19-20)8-16-13-7-9(2)17-14(15)18-13/h7H,5-6,8H2,1-4H3,(H3,15,16,17,18)
• InChIKey: JHYDDXJVEJKHEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.039948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39801347
• LogD (pH = 7.4): 0.6928688
• Log P: 1.4607964
• Molar Refractivity: 94.9973 cm^3
• Polarizability: 29.789455 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: 2.58
• LOG S: -3.04
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5