(2R)-3-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanamide

• ChemBase ID: 416781
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@@H](C(=O)N)C(C)C
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@@H](C(=O)N)C(C)C
• InChI: InChI=1S/C15H18N4O3/c1-9(2)13(14(16)21)18-12(20)7-19-8-17-11-6-4-3-5-10(11)15(19)22/h3-6,8-9,13H,7H2,1-2H3,(H2,16,21)(H,18,20)/t13-/m1/s1
• InChIKey: FYADRUDAKZOZEO-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanamide
• IUPAC Traditional name: (2R)-3-methyl-2-[2-(4-oxoquinazolin-3-yl)acetamido]butanamide
• Synonyms: N~2~-[(4-oxo-3(4H)-quinazolinyl)acetyl]-D-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.03696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.030702941
• LogD (pH = 7.4): -0.02958843
• Log P: -0.029565223
• Molar Refractivity: 81.9959 cm^3
• Polarizability: 30.344374 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -1.31
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 4