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

• ChemBase ID: 692982
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: n1c(c(c(nc1N)CC)C)NCc1c([nH]nc1C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H20N6/c1-5-11-7(2)12(17-13(14)16-11)15-6-10-8(3)18-19-9(10)4/h5-6H2,1-4H3,(H,18,19)(H3,14,15,16,17)
• InChIKey: SMCMPZHTBXGUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044899
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.08232634
• LogD (pH = 7.4): 1.2057757
• Log P: 1.6717472
• Molar Refractivity: 80.1768 cm^3
• Polarizability: 27.954332 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.66
• LOG S: -2.52
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4