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

• ChemBase ID: 557992
• Molecular Formular: C22H27N7
• Molecular Mass: 389.49668
• Monoisotopic Mass: 389.2327939
• SMILES: c1(nc2c(C(Nc3nc(ccn3)N)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: Nc1ccnc(n1)NC1CC(C)(C)Cc2c1cnc(n2)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H27N7/c1-22(2)11-17(26-20-24-10-9-19(23)28-20)16-13-25-21(27-18(16)12-22)29(3)14-15-7-5-4-6-8-15/h4-10,13,17H,11-12,14H2,1-3H3,(H3,23,24,26,28)
• InChIKey: WLNOTXFCSVKEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187773
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4198234
• LogD (pH = 7.4): 3.4976852
• Log P: 3.728872
• Molar Refractivity: 118.9218 cm^3
• Polarizability: 43.271244 Å^3
• Polar Surface Area: 92.85 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: 3.39
• LOG S: -4.94
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 5