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

• ChemBase ID: 589492
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1occc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1ccco1
• InChI: InChI=1S/C18H22N4O3/c23-17(4-3-14-2-1-9-25-14)22-6-5-15-16(12-22)19-13-20-18(15)21-7-10-24-11-8-21/h1-2,9,13H,3-8,10-12H2
• InChIKey: VPVZQIWOXXXUQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9898028
• LogD (pH = 7.4): 1.0064194
• Log P: 1.0066355
• Molar Refractivity: 94.008 cm^3
• Polarizability: 35.02901 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.02
• LOG S: -3.02
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4