1-({[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}methyl)cyclohexan-1-ol

• ChemBase ID: 656056
• Molecular Formular: C22H31FN4O
• Molecular Mass: 386.5061432
• Monoisotopic Mass: 386.24818985
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(NCC2(O)CCCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC(CC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H31FN4O/c1-16-19-14-17(23)7-8-20(19)26-21(25-16)27-12-5-6-18(9-13-27)24-15-22(28)10-3-2-4-11-22/h7-8,14,18,24,28H,2-6,9-13,15H2,1H3
• InChIKey: ZXXFJXZWSMNWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}methyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-({[1-(6-fluoro-4-methylquinazolin-2-yl)azepan-4-yl]amino}methyl)cyclohexan-1-ol
• Synonyms: 1-({[1-(6-fluoro-4-methyl-2-quinazolinyl)-4-azepanyl]amino}methyl)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.422016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44351807
• LogD (pH = 7.4): 0.92574143
• Log P: 3.6800227
• Molar Refractivity: 109.9801 cm^3
• Polarizability: 43.224953 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -5.54
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4