(2R)-3-methyl-2-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]butanamide

• ChemBase ID: 474892
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N[C@@H](C(=O)N)C(C)C
• Canonical SMILES: CC([C@H](C(=O)N)NC(=O)c1nn(C)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C15H18N4O3/c1-8(2)11(13(16)20)17-14(21)12-9-6-4-5-7-10(9)15(22)19(3)18-12/h4-8,11H,1-3H3,(H2,16,20)(H,17,21)/t11-/m1/s1
• InChIKey: HUPQAZCOHKSROP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-2-[(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)formamido]butanamide
• IUPAC Traditional name: (2R)-3-methyl-2-[(3-methyl-4-oxophthalazin-1-yl)formamido]butanamide
• Synonyms: N-[(1R)-1-(aminocarbonyl)-2-methylpropyl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.820791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5623377
• LogD (pH = 7.4): 0.56232333
• Log P: 0.56233793
• Molar Refractivity: 80.8031 cm^3
• Polarizability: 30.345264 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -2.12
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 3