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

• ChemBase ID: 864580
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c1(nc(cc(n1)C)NC)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: CNc1nc(nc(c1)C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-13-11-18(21-2)26-20(23-13)25-17-10-6-9-16-15(17)12-22-19(24-16)14-7-4-3-5-8-14/h3-5,7-8,11-12,17H,6,9-10H2,1-2H3,(H2,21,23,25,26)
• InChIKey: MCERRWBYJJFDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7919979
• LogD (pH = 7.4): 2.9712908
• Log P: 3.5803907
• Molar Refractivity: 116.4069 cm^3
• Polarizability: 39.059147 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -4.25
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 4