N2-benzyl-N2,7,7-trimethyl-N5-(oxan-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 718625
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(nc2c(C(NC3CCOCC3)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2NC1CCOCC1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-23(2)13-20(25-18-9-11-28-12-10-18)19-15-24-22(26-21(19)14-23)27(3)16-17-7-5-4-6-8-17/h4-8,15,18,20,25H,9-14,16H2,1-3H3
• InChIKey: ZDFIIRCUQFPBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-N2,7,7-trimethyl-N5-(oxan-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N2-benzyl-N2,7,7-trimethyl-N5-(oxan-4-yl)-6,8-dihydro-5H-quinazoline-2,5-diamine
• Synonyms: N~2~-benzyl-N~2~,7,7-trimethyl-N~5~-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro-2,5-quinazolinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35619485
• LogD (pH = 7.4): 1.4456301
• Log P: 3.5303485
• Molar Refractivity: 114.2147 cm^3
• Polarizability: 43.89823 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.47
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5