N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 552559
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1nc(sc1)N
• Canonical SMILES: O=C(NCc1csc(n1)N)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N5O2S/c17-16-20-11(9-24-16)8-18-14(22)6-3-7-21-10-19-13-5-2-1-4-12(13)15(21)23/h1-2,4-5,9-10H,3,6-8H2,(H2,17,20)(H,18,22)
• InChIKey: WDNDDMICPHVMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
• Synonyms: N-[(2-amino-1,3-thiazol-4-yl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.65566134
• LogD (pH = 7.4): 0.6884371
• Log P: 0.6888704
• Molar Refractivity: 93.5265 cm^3
• Polarizability: 33.96486 Å^3
• Polar Surface Area: 100.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.09
• LOG S: -3.09
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6