N4,N4,5-trimethyl-N2-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 417928
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1c(c(cnc1NCc1cn(nc1)CCC)C)N(C)C
• Canonical SMILES: CCCn1ncc(c1)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H22N6/c1-5-6-20-10-12(9-17-20)8-16-14-15-7-11(2)13(18-14)19(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,15,16,18)
• InChIKey: NGIDLSKPNNSCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,5-trimethyl-N2-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4,5-trimethyl-N2-[(1-propylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.287298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2938
• LogD (pH = 7.4): 2.3322966
• Log P: 2.448886
• Molar Refractivity: 95.434 cm^3
• Polarizability: 29.947079 Å^3
• Polar Surface Area: 58.87 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: 2.52
• LOG S: -3.36
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6