N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 482117
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1c(c(c(nc1N)C)C)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Nc1nc(NCCCc2c(C)[nH]nc2C)c(c(n1)C)C
• InChI: InChI=1S/C14H22N6/c1-8-9(2)17-14(15)18-13(8)16-7-5-6-12-10(3)19-20-11(12)4/h5-7H2,1-4H3,(H,19,20)(H3,15,16,17,18)
• InChIKey: UMGAUDCUSCKZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39419
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.112593606
• LogD (pH = 7.4): 1.0949756
• Log P: 1.7044412
• Molar Refractivity: 84.9059 cm^3
• Polarizability: 29.719872 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.16
• LOG S: -3.3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5