2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

• ChemBase ID: 522678
• Molecular Formular: C24H28N6
• Molecular Mass: 400.51932
• Monoisotopic Mass: 400.23754493
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28N6/c1-16-13-19-18(3)25-24(28-22(19)14-17(16)2)30-10-6-9-29(11-12-30)15-23-26-20-7-4-5-8-21(20)27-23/h4-5,7-8,13-14H,6,9-12,15H2,1-3H3,(H,26,27)
• InChIKey: OWPBAYOJLLWPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• IUPAC Traditional name: 2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline
• Synonyms: 2-[4-(1H-benzimidazol-2-ylmethyl)-1,4-diazepan-1-yl]-4,6,7-trimethylquinazoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7166047
• LogD (pH = 7.4): 4.176553
• Log P: 4.3610826
• Molar Refractivity: 121.6146 cm^3
• Polarizability: 48.316242 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -5.66
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3