N2,N2-diethyl-6-(pyridin-4-yl)pyrimidine-2,4-diamine

• ChemBase ID: 573021
• Molecular Formular: C13H17N5
• Molecular Mass: 243.30758
• Monoisotopic Mass: 243.14839557
• SMILES: c1(nc(cc(n1)c1ccncc1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)c1ccncc1)CC
• InChI: InChI=1S/C13H17N5/c1-3-18(4-2)13-16-11(9-12(14)17-13)10-5-7-15-8-6-10/h5-9H,3-4H2,1-2H3,(H2,14,16,17)
• InChIKey: ZEHLRNWRXPECMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-diethyl-6-(pyridin-4-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2-diethyl-6-(pyridin-4-yl)pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~-diethyl-6-pyridin-4-ylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0599942
• LogD (pH = 7.4): 2.0697873
• Log P: 2.1311162
• Molar Refractivity: 74.2153 cm^3
• Polarizability: 28.245434 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.08
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 4