2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-4,6-dimethylquinazoline

• ChemBase ID: 335727
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)C2CCN(c3nc(c4c(n3)ccc(c4)C)C)CC2)C2CC(C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C22H28N4O/c1-14-3-6-20-19(11-14)15(2)23-22(24-20)25-9-7-17(8-10-25)21(27)26-13-16-4-5-18(26)12-16/h3,6,11,16-18H,4-5,7-10,12-13H2,1-2H3
• InChIKey: OVJPGNAKAOCWTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-4,6-dimethylquinazoline
• IUPAC Traditional name: 2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-4,6-dimethylquinazoline
• Synonyms: 2-[4-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-piperidinyl]-4,6-dimethylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3179839
• LogD (pH = 7.4): 3.3710558
• Log P: 3.3717773
• Molar Refractivity: 107.3575 cm^3
• Polarizability: 41.840794 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -6.02
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2