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

• ChemBase ID: 530064
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1c(cc(nc1N)C)N(CCCn1nccc1)C
• Canonical SMILES: Cc1cc(nc(n1)N)N(CCCn1cccn1)C
• InChI: InChI=1S/C12H18N6/c1-10-9-11(16-12(13)15-10)17(2)6-4-8-18-7-3-5-14-18/h3,5,7,9H,4,6,8H2,1-2H3,(H2,13,15,16)
• InChIKey: XXPGBIFGUFQKSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8250237
• LogD (pH = 7.4): 0.293958
• Log P: 1.0230078
• Molar Refractivity: 84.5601 cm^3
• Polarizability: 26.273354 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -2.36
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 5