2-(furan-2-yl)-3-{3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-yl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 192025
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1(c(nc2c(c1=O)cccc2)c1occc1)c1c([C@H]2N(CCC2)C)cccn1
• Canonical SMILES: CN1CCC[C@H]1c1cccnc1n1c(nc2c(c1=O)cccc2)c1ccco1
• InChI: InChI=1S/C22H20N4O2/c1-25-13-5-10-18(25)16-8-4-12-23-20(16)26-21(19-11-6-14-28-19)24-17-9-3-2-7-15(17)22(26)27/h2-4,6-9,11-12,14,18H,5,10,13H2,1H3/t18-/m0/s1
• InChIKey: MTFLAKCMCKZOCI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-3-{3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-yl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-(furan-2-yl)-3-{3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-yl}quinazolin-4-one

Database IDs

• PubChem SID: 164247935
• PubChem CID: 11870797

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2164859
• LogD (pH = 7.4): 2.9079502
• Log P: 3.3532424
• Molar Refractivity: 109.0361 cm^3
• Polarizability: 40.304726 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds