N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 469634
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(nc2c(c1NCCCn1c(ncc1)CC)CCNC2)c1ncccc1
• Canonical SMILES: CCc1nccn1CCCNc1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C20H25N7/c1-2-18-23-11-13-27(18)12-5-9-24-19-15-7-10-21-14-17(15)25-20(26-19)16-6-3-4-8-22-16/h3-4,6,8,11,13,21H,2,5,7,9-10,12,14H2,1H3,(H,24,25,26)
• InChIKey: MYWHRFMLLFQEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.35749
• LogD (pH = 7.4): 1.2732922
• Log P: 2.2538357
• Molar Refractivity: 118.0207 cm^3
• Polarizability: 40.762573 Å^3
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -2.41
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 7