N-(6-chloropyridin-3-yl)-4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase ID: 461596
• Molecular Formular: C18H15ClN6O2
• Molecular Mass: 382.8037
• Monoisotopic Mass: 382.09450143
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)Nc1cnc(Cl)cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C18H15ClN6O2/c19-15-5-4-11(9-21-15)22-18(27)25-8-6-12-14(10-25)23-16(24-17(12)26)13-3-1-2-7-20-13/h1-5,7,9H,6,8,10H2,(H,22,27)(H,23,24,26)
• InChIKey: KPURRPLCWZFRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyridin-3-yl)-4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC Traditional name: N-(6-chloropyridin-3-yl)-4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• Synonyms: N-(6-chloropyridin-3-yl)-4-oxo-2-pyridin-2-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.691252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0394624
• LogD (pH = 7.4): 1.0211939
• Log P: 1.040338
• Molar Refractivity: 102.3186 cm^3
• Polarizability: 37.421783 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -3.33
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 2