2-tert-butyl-N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 603920
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NCc1cnc(nc1)CC)(C)C
• Canonical SMILES: CCc1ncc(cn1)CNC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5/c1-7-18-23-11-14(12-24-18)10-22-16-8-21(5,6)9-17-15(16)13-25-19(26-17)20(2,3)4/h11-13,16,22H,7-10H2,1-6H3
• InChIKey: SYICIBPWLNYRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: 2-tert-butyl-N-[(2-ethylpyrimidin-5-yl)methyl]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• Synonyms: 2-tert-butyl-N-[(2-ethyl-5-pyrimidinyl)methyl]-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8073289
• LogD (pH = 7.4): 3.562257
• Log P: 4.347416
• Molar Refractivity: 105.607 cm^3
• Polarizability: 40.84885 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.92
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4