1-[4-(3-methoxypiperidin-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase ID: 616940
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)24-11-7-17-18(13-24)22-19(15-5-8-21-9-6-15)23-20(17)25-10-3-4-16(12-25)27-2/h5-6,8-9,16H,3-4,7,10-13H2,1-2H3
• InChIKey: ORBMPBAIQUCHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxypiperidin-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxypiperidin-1-yl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-4-(3-methoxypiperidin-1-yl)-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7221231
• LogD (pH = 7.4): 1.7455419
• Log P: 1.7458482
• Molar Refractivity: 114.5746 cm^3
• Polarizability: 39.750717 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.11
• LOG S: -3.28
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3