4-{4-[(2-oxopiperidin-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide

• ChemBase ID: 842602
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1Nc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H22N6O2/c20-16(26)11-3-5-12(6-4-11)17-24-15-10-21-9-7-13(15)18(25-17)23-14-2-1-8-22-19(14)27/h3-6,14,21H,1-2,7-10H2,(H2,20,26)(H,22,27)(H,23,24,25)
• InChIKey: OXBDENBTFANLOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-oxopiperidin-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• IUPAC Traditional name: 4-{4-[(2-oxopiperidin-3-yl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}benzamide
• Synonyms: 4-{4-[(2-oxopiperidin-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.633215
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.9600953
• LogD (pH = 7.4): -0.20478486
• Log P: 0.5913844
• Molar Refractivity: 113.8443 cm^3
• Polarizability: 38.72016 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -1.95
• LOG S: -1.52
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 4