N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 368806
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: n1c(c(cnc1N)CC)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: CCc1cnc(nc1NCCCn1nccc1C1CC1)N
• InChI: InChI=1S/C15H22N6/c1-2-11-10-18-15(16)20-14(11)17-7-3-9-21-13(6-8-19-21)12-4-5-12/h6,8,10,12H,2-5,7,9H2,1H3,(H3,16,17,18,20)
• InChIKey: LWGHCDIABIUFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.586084
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57028395
• LogD (pH = 7.4): 1.6467141
• Log P: 1.8376925
• Molar Refractivity: 97.7191 cm^3
• Polarizability: 30.98652 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -3.55
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7