3-[2-(dimethylamino)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 676731
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(=O)n(cnc2c1cccc2)CCN(C)C
• Canonical SMILES: CN(CCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H15N3O/c1-14(2)7-8-15-9-13-11-6-4-3-5-10(11)12(15)16/h3-6,9H,7-8H2,1-2H3
• InChIKey: ICAIRIHFTILXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]quinazolin-4-one
• Synonyms: 3-[2-(dimethylamino)ethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7742054
• LogD (pH = 7.4): -0.0018234698
• Log P: 0.96706235
• Molar Refractivity: 65.8152 cm^3
• Polarizability: 23.870092 Å^3
• Polar Surface Area: 35.91 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: 0.94
• LOG S: -1.59
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3