N2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 707600
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1c(nccc1NC)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: CNc1ccnc(n1)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C14H22N6/c1-11-10-12(2)20(18-11)9-5-8-19(4)14-16-7-6-13(15-3)17-14/h6-7,10H,5,8-9H2,1-4H3,(H,15,16,17)
• InChIKey: ZIHKYZLWQYRPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N2,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.3537296
• Log P: 1.5242732
• Molar Refractivity: 95.2032 cm^3
• Polarizability: 29.869896 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27773312

供应商提供(Chembridge)

• Log P: 2.46
• LOG S: -3.3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1