3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)propanamide

• ChemBase ID: 580526
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-21(11-12-10-18-13-4-2-3-5-14(13)19-12)16(24)7-9-22-8-6-15(23)20-17(22)25/h2-6,8,10H,7,9,11H2,1H3,(H,20,23,25)
• InChIKey: ZZMJSVDFUDAVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)propanamide
• Synonyms: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-methyl-N-(quinoxalin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14448392
• LogD (pH = 7.4): -0.14629349
• Log P: -0.14443181
• Molar Refractivity: 88.7484 cm^3
• Polarizability: 35.295128 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.0
• LOG S: -2.13
• Polar Surface Area: 100.95 Å^2
• Rotatable Bonds: 5