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

• ChemBase ID: 232492
• Molecular Formular: C13H17N3OS
• Molecular Mass: 263.35858
• Monoisotopic Mass: 263.10923318
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCCN(C)C
• Canonical SMILES: CN(CCCn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C13H17N3OS/c1-15(2)8-5-9-16-12(17)10-6-3-4-7-11(10)14-13(16)18/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,18)
• InChIKey: UDWVTSOGRLGGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-[3-(dimethylamino)propyl]-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04614708
• PubChem SID: 164288402
• PubChem CID: 2470674

CALCULATED PROPERTIES

• Acid pKa: 6.6126566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47959778
• LogD (pH = 7.4): 1.5506725
• Log P: 1.5862492
• Molar Refractivity: 78.4394 cm^3
• Polarizability: 28.797377 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%