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

• ChemBase ID: 781576
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: c1(CN(c2nc(nc(c2)C)N)C)c([nH]nc1C)C
• Canonical SMILES: Cc1nc(N)nc(c1)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C12H18N6/c1-7-5-11(15-12(13)14-7)18(4)6-10-8(2)16-17-9(10)3/h5H,6H2,1-4H3,(H,16,17)(H2,13,14,15)
• InChIKey: OIUIKRZTBGOWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7498773
• LogD (pH = 7.4): 0.39457574
• Log P: 1.0930557
• Molar Refractivity: 74.7435 cm^3
• Polarizability: 26.1924 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -2.0
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3