N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase ID: 418932
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCCn1cnc2c(c1=O)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C20H25N5O3/c1-23-13-16(12-22-23)14-24(10-11-28-2)19(26)8-5-9-25-15-21-18-7-4-3-6-17(18)20(25)27/h3-4,6-7,12-13,15H,5,8-11,14H2,1-2H3
• InChIKey: XGMRTFOIUJWBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6957032
• LogD (pH = 7.4): 0.6978153
• Log P: 0.6978423
• Molar Refractivity: 119.5102 cm^3
• Polarizability: 39.805748 Å^3
• Polar Surface Area: 80.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -2.52
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 9