2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-7-methoxy-4-methylquinazoline

• ChemBase ID: 497654
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)C2CCN(c3nc4c(c(n3)C)ccc(c4)OC)CC2)C2CC(C1)CC2
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C22H28N4O2/c1-14-19-6-5-18(28-2)12-20(19)24-22(23-14)25-9-7-16(8-10-25)21(27)26-13-15-3-4-17(26)11-15/h5-6,12,15-17H,3-4,7-11,13H2,1-2H3
• InChIKey: LPPACBKUDIWNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-7-methoxy-4-methylquinazoline
• IUPAC Traditional name: 2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-7-methoxy-4-methylquinazoline
• Synonyms: 2-[4-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-piperidinyl]-7-methoxy-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5174031
• LogD (pH = 7.4): 2.697806
• Log P: 2.7006845
• Molar Refractivity: 108.7795 cm^3
• Polarizability: 42.58315 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -4.51
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2