3-[1-(pyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 700372
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(Cc1ncccc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)cccc2)Cc1ccccn1
• InChI: InChI=1S/C16H15N3O/c1-12(10-13-6-4-5-9-17-13)19-11-18-15-8-3-2-7-14(15)16(19)20/h2-9,11-12H,10H2,1H3
• InChIKey: YRMXGFCBVLMFOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(pyridin-2-yl)propan-2-yl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[1-(pyridin-2-yl)propan-2-yl]quinazolin-4-one
• Synonyms: 3-(1-methyl-2-pyridin-2-ylethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1452873
• LogD (pH = 7.4): 2.189682
• Log P: 2.1902783
• Molar Refractivity: 78.8478 cm^3
• Polarizability: 29.197245 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -1.06
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3