1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 368926
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(N2C(C(=O)NCC3(O)CCCCC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)ccc(c2)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c1-14-16-12-15(22)7-8-17(16)25-20(24-14)26-11-5-6-18(26)19(27)23-13-21(28)9-3-2-4-10-21/h7-8,12,18,28H,2-6,9-11,13H2,1H3,(H,23,27)
• InChIKey: LFEOTSCWGVTPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-[(1-hydroxycyclohexyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-[(1-hydroxycyclohexyl)methyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0271323
• LogD (pH = 7.4): 3.0313187
• Log P: 3.0313723
• Molar Refractivity: 105.2689 cm^3
• Polarizability: 41.078117 Å^3
• Polar Surface Area: 78.35 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: 3.8
• LOG S: -5.83
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4