N4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N2,N2,6-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 767728
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: n1(nc(cc1C)C)C(CNc1nc(nc(c1)C)N(C)C)C
• Canonical SMILES: Cc1cc(NCC(n2nc(cc2C)C)C)nc(n1)N(C)C
• InChI: InChI=1S/C15H24N6/c1-10-8-14(18-15(17-10)20(5)6)16-9-13(4)21-12(3)7-11(2)19-21/h7-8,13H,9H2,1-6H3,(H,16,17,18)
• InChIKey: NEDDVGRERRZJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N2,N2,6-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(3,5-dimethylpyrazol-1-yl)propyl]-N2,N2,6-trimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N~2~,N~2~,6-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Polarizability: 31.631914 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.976023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2192787
• LogD (pH = 7.4): 1.4639977
• Log P: 2.0122585
• Molar Refractivity: 99.3481 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.81