N2,N4-dimethyl-N2-[3-(oxolan-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 377857
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1c(nccc1NC)N(CCCC1OCCC1)C
• Canonical SMILES: CNc1ccnc(n1)N(CCCC1CCCO1)C
• InChI: InChI=1S/C13H22N4O/c1-14-12-7-8-15-13(16-12)17(2)9-3-5-11-6-4-10-18-11/h7-8,11H,3-6,9-10H2,1-2H3,(H,14,15,16)
• InChIKey: YMIXLMUMUMAJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N4-dimethyl-N2-[3-(oxolan-2-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N4-dimethyl-N2-[3-(oxolan-2-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~4~-dimethyl-N~2~-[3-(tetrahydrofuran-2-yl)propyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.655999
• LogD (pH = 7.4): 1.7290225
• Log P: 1.8997124
• Molar Refractivity: 75.3689 cm^3
• Polarizability: 27.354042 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -2.98
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6