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

• ChemBase ID: 578484
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1c(c(cnc1NC(CCn1nccc1)C)C)N(C)C
• Canonical SMILES: CC(Nc1ncc(c(n1)N(C)C)C)CCn1cccn1
• InChI: InChI=1S/C14H22N6/c1-11-10-15-14(18-13(11)19(3)4)17-12(2)6-9-20-8-5-7-16-20/h5,7-8,10,12H,6,9H2,1-4H3,(H,15,17,18)
• InChIKey: SQJKKKOUFNYUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4,5-trimethyl-N2-[4-(1H-pyrazol-1-yl)butan-2-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4,N4,5-trimethyl-N2-[4-(pyrazol-1-yl)butan-2-yl]pyrimidine-2,4-diamine
• Synonyms: N~4~,N~4~,5-trimethyl-N~2~-[1-methyl-3-(1H-pyrazol-1-yl)propyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.189613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9598793
• LogD (pH = 7.4): 2.0027866
• Log P: 2.123338
• Molar Refractivity: 94.922 cm^3
• Polarizability: 29.951283 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: 2.71
• LOG S: -3.52
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6