3-(1H-1,3-benzodiazol-2-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase ID: 632246
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N6O2/c28-20(6-5-19-24-16-3-1-2-4-17(16)25-19)27-8-7-15-18(13-27)22-14-23-21(15)26-9-11-29-12-10-26/h1-4,14H,5-13H2,(H,24,25)
• InChIKey: LKJQOERKKUTXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• Synonyms: 7-[3-(1H-benzimidazol-2-yl)propanoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0036377
• LogD (pH = 7.4): 1.2499474
• Log P: 1.254165
• Molar Refractivity: 109.799 cm^3
• Polarizability: 42.43635 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.6
• LOG S: -2.57
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4