N4-(1H-imidazol-2-ylmethyl)-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase ID: 738423
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: c1(nc(nc(c1CC=C)C)N)N(Cc1ncc[nH]1)C
• Canonical SMILES: C=CCc1c(C)nc(nc1N(Cc1ncc[nH]1)C)N
• InChI: InChI=1S/C13H18N6/c1-4-5-10-9(2)17-13(14)18-12(10)19(3)8-11-15-6-7-16-11/h4,6-7H,1,5,8H2,2-3H3,(H,15,16)(H2,14,17,18)
• InChIKey: VEVVKDKXDVHTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1H-imidazol-2-ylmethyl)-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(1H-imidazol-2-ylmethyl)-N4,6-dimethyl-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• Synonyms: 5-allyl-N~4~-(1H-imidazol-2-ylmethyl)-N~4~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88524723
• LogD (pH = 7.4): 0.9433405
• Log P: 1.5112073
• Molar Refractivity: 77.884 cm^3
• Polarizability: 27.949194 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.28
• LOG S: -2.34
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5