N4-ethyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

• ChemBase ID: 649531
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n1c(NC2c3c(nc(nc3)c3ccccc3)CCC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-2-21-18-11-12-22-20(26-18)25-17-10-6-9-16-15(17)13-23-19(24-16)14-7-4-3-5-8-14/h3-5,7-8,11-13,17H,2,6,9-10H2,1H3,(H2,21,22,25,26)
• InChIKey: BXKWAAFGZJOKKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189682
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5146713
• LogD (pH = 7.4): 3.5424478
• Log P: 3.729447
• Molar Refractivity: 116.564 cm^3
• Polarizability: 39.138214 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.02
• LOG S: -4.3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5