4-[7-(1H-imidazole-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase ID: 324160
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1ncc[nH]1)CC2
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C15H18N6O2/c22-15(13-16-2-3-17-13)21-4-1-11-12(9-21)18-10-19-14(11)20-5-7-23-8-6-20/h2-3,10H,1,4-9H2,(H,16,17)
• InChIKey: RXLSLBVVEHUHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(1H-imidazole-2-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-[7-(1H-imidazole-2-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• Synonyms: 7-(1H-imidazol-2-ylcarbonyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.814469
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08246048
• LogD (pH = 7.4): -0.06521413
• Log P: -0.0633628
• Molar Refractivity: 85.2427 cm^3
• Polarizability: 31.12268 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.63
• LOG S: -1.41
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2