N4-(2-ethoxybutyl)-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 671910
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: n1c(nc(cc1NCC(OCC)CC)C(C)C)N
• Canonical SMILES: CCOC(CNc1cc(nc(n1)N)C(C)C)CC
• InChI: InChI=1S/C13H24N4O/c1-5-10(18-6-2)8-15-12-7-11(9(3)4)16-13(14)17-12/h7,9-10H,5-6,8H2,1-4H3,(H3,14,15,16,17)
• InChIKey: WHMBCCMTWXQSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2-ethoxybutyl)-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(2-ethoxybutyl)-6-isopropylpyrimidine-2,4-diamine
• Synonyms: N~4~-(2-ethoxybutyl)-6-isopropylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.993755
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8085182
• LogD (pH = 7.4): 2.0615227
• Log P: 2.5906534
• Molar Refractivity: 76.4038 cm^3
• Polarizability: 28.001535 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -2.83
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 7