3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide

• ChemBase ID: 540274
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1cnc(nc1)NC)C)O
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C18H20N6O2/c1-19-18-20-9-12(10-21-18)11-24(2)16(25)8-7-15-17(26)23-14-6-4-3-5-13(14)22-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,26)(H,19,20,21)
• InChIKey: JXNFKBCQEQYPPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039273
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1374655
• LogD (pH = 7.4): 1.1390204
• Log P: 1.1391399
• Molar Refractivity: 98.2619 cm^3
• Polarizability: 37.860085 Å^3
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -2.56
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 6