5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1-propylpiperidin-2-one

• ChemBase ID: 655998
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)C1CN(C(=O)CC1)CCC)CC2
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C16H23N5O3/c1-2-6-20-8-10(3-4-13(20)22)15(24)21-7-5-11-12(9-21)18-16(17)19-14(11)23/h10H,2-9H2,1H3,(H3,17,18,19,23)
• InChIKey: BQJJDWLRCOBTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1-propylpiperidin-2-one
• IUPAC Traditional name: 5-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1-propylpiperidin-2-one
• Synonyms: 2-amino-7-[(6-oxo-1-propylpiperidin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.080921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2166827
• LogD (pH = 7.4): -1.2108135
• Log P: -1.2026781
• Molar Refractivity: 88.6052 cm^3
• Polarizability: 33.343605 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -3.07
• Polar Surface Area: 112.39 Å^2
• Rotatable Bonds: 3