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

• ChemBase ID: 837425
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: n1c(c2c(nc1c1cnccc1)CNCC2)N1CCCCCCCC1
• Canonical SMILES: C1CCCCCN(CC1)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H27N5/c1-2-4-6-13-25(12-5-3-1)20-17-9-11-22-15-18(17)23-19(24-20)16-8-7-10-21-14-16/h7-8,10,14,22H,1-6,9,11-13,15H2
• InChIKey: FWHZZPXQDAFYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2121558
• LogD (pH = 7.4): 2.9755306
• Log P: 3.7641277
• Molar Refractivity: 112.699 cm^3
• Polarizability: 39.31691 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.11
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 2