3-{2-[bis(propan-2-yl)amino]ethyl}-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 233738
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1(c(nc2c(c1=O)cccc2)S)CCN(C(C)C)C(C)C
• Canonical SMILES: CC(N(C(C)C)CCn1c(S)nc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H23N3OS/c1-11(2)18(12(3)4)9-10-19-15(20)13-7-5-6-8-14(13)17-16(19)21/h5-8,11-12H,9-10H2,1-4H3,(H,17,21)
• InChIKey: WUYOVKIGEHVBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[bis(propan-2-yl)amino]ethyl}-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(diisopropylamino)ethyl]-2-sulfanylquinazolin-4-one
• Synonyms: 3-[2-(diisopropylamino)ethyl]-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD04621655
• PubChem SID: 164289648
• PubChem CID: 2393927

CALCULATED PROPERTIES

• Acid pKa: 6.69135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.893131
• LogD (pH = 7.4): 3.02685
• Log P: 3.0777478
• Molar Refractivity: 91.9088 cm^3
• Polarizability: 34.32362 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.441

Product Information

• Purity: 95%