6-ethyl-3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 575377
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(=O)c2c(ncn1CCC1N(C(C)C)CCCC1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(=O)n(cn2)CCC1CCCCN1C(C)C
• InChI: InChI=1S/C20H29N3O/c1-4-16-8-9-19-18(13-16)20(24)22(14-21-19)12-10-17-7-5-6-11-23(17)15(2)3/h8-9,13-15,17H,4-7,10-12H2,1-3H3
• InChIKey: AIVFBRARGCQKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-ethyl-3-[2-(1-isopropylpiperidin-2-yl)ethyl]quinazolin-4-one
• Synonyms: 6-ethyl-3-[2-(1-isopropylpiperidin-2-yl)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27652135
• LogD (pH = 7.4): 1.5636952
• Log P: 3.6685283
• Molar Refractivity: 101.3024 cm^3
• Polarizability: 37.803383 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -4.92
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5