N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 738231
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-12-15(13(2)22-21-12)10-19-17(24)8-5-9-23-11-20-16-7-4-3-6-14(16)18(23)25/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: UTXKTGMYDRPLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.715584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7235109
• LogD (pH = 7.4): 0.72833544
• Log P: 0.7283972
• Molar Refractivity: 98.0952 cm^3
• Polarizability: 35.341614 Å^3
• Polar Surface Area: 90.45 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: 0.54
• LOG S: -2.13
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6