6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase ID: 710624
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: c1(c([nH]nc1C)C)CNc1nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(NCc2c(C)n[nH]c2C)nc(n1)C
• InChI: InChI=1S/C13H20N6/c1-8-12(9(2)19-18-8)7-15-13-6-11(4-5-14)16-10(3)17-13/h6H,4-5,7,14H2,1-3H3,(H,18,19)(H,15,16,17)
• InChIKey: FYTOCWCQVCKMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine
• Synonyms: 6-(2-aminoethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -2.7769449
• LogD (pH = 7.4): -1.5313596
• Log P: 0.6099593
• Molar Refractivity: 78.5458 cm^3
• Polarizability: 28.336039 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.045627
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: 0.62
• LOG S: -0.62
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4