N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine

• ChemBase ID: 850370
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: n1[nH]c(c(c1C)CCCN(c1cc(ncn1)N(C)C)C)C
• Canonical SMILES: CN(c1ncnc(c1)N(C)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H24N6/c1-11-13(12(2)19-18-11)7-6-8-21(5)15-9-14(20(3)4)16-10-17-15/h9-10H,6-8H2,1-5H3,(H,18,19)
• InChIKey: DLQPFKPERLDPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,N',N'-trimethylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1517705
• LogD (pH = 7.4): 2.402988
• Log P: 2.5475566
• Molar Refractivity: 89.6037 cm^3
• Polarizability: 31.707283 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.25
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6