6-(propan-2-yl)-N4-[3-(pyridin-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase ID: 852162
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1c(nc(cc1NCCCc1ncccc1)C(C)C)N
• Canonical SMILES: Nc1nc(NCCCc2ccccn2)cc(n1)C(C)C
• InChI: InChI=1S/C15H21N5/c1-11(2)13-10-14(20-15(16)19-13)18-9-5-7-12-6-3-4-8-17-12/h3-4,6,8,10-11H,5,7,9H2,1-2H3,(H3,16,18,19,20)
• InChIKey: KOJNWQTYQBNCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yl)-N4-[3-(pyridin-2-yl)propyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-[3-(pyridin-2-yl)propyl]pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-(3-pyridin-2-ylpropyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.998802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34176826
• LogD (pH = 7.4): 1.9044
• Log P: 2.4556699
• Molar Refractivity: 83.0568 cm^3
• Polarizability: 30.402487 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -1.99
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6