2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}-7-fluoro-4,6-dimethylquinazoline

• ChemBase ID: 350992
• Molecular Formular: C29H36FN5
• Molecular Mass: 473.6280432
• Monoisotopic Mass: 473.2954744
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(N2CCN(C3Cc4c(C3)cccc4)CCC2)CC1
• Canonical SMILES: Fc1cc2nc(nc(c2cc1C)C)N1CCC(CC1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H36FN5/c1-20-16-26-21(2)31-29(32-28(26)19-27(20)30)35-12-8-24(9-13-35)33-10-5-11-34(15-14-33)25-17-22-6-3-4-7-23(22)18-25/h3-4,6-7,16,19,24-25H,5,8-15,17-18H2,1-2H3
• InChIKey: DZXNKJNWXDHXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}-7-fluoro-4,6-dimethylquinazoline
• IUPAC Traditional name: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}-7-fluoro-4,6-dimethylquinazoline
• Synonyms: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1-piperidinyl}-7-fluoro-4,6-dimethylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1226948
• LogD (pH = 7.4): 2.6135936
• Log P: 5.046061
• Molar Refractivity: 141.7382 cm^3
• Polarizability: 54.627373 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.61
• LOG S: -7.02
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3