N2-benzyl-N2,7,7-trimethyl-N5-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 774234
• Molecular Formular: C23H30N6
• Molecular Mass: 390.5245
• Monoisotopic Mass: 390.25319499
• SMILES: c1(nc2c(C(NCc3cn(nc3)C)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CNC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H30N6/c1-23(2)10-20(24-12-18-13-26-29(4)16-18)19-14-25-22(27-21(19)11-23)28(3)15-17-8-6-5-7-9-17/h5-9,13-14,16,20,24H,10-12,15H2,1-4H3
• InChIKey: WPEPSWQVFJBDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-N2,7,7-trimethyl-N5-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N2-benzyl-N2,7,7-trimethyl-N5-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-quinazoline-2,5-diamine
• Synonyms: N~2~-benzyl-N~2~,7,7-trimethyl-N~5~-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-2,5-quinazolinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0604832
• LogD (pH = 7.4): 2.779008
• Log P: 3.7214956
• Molar Refractivity: 129.2552 cm^3
• Polarizability: 44.728523 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.01
• LOG S: -5.39
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6