N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 670691
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1c(c2c(nc1N)CNCC2)NCCCOc1cnccc1
• Canonical SMILES: Nc1nc(NCCCOc2cccnc2)c2c(n1)CNCC2
• InChI: InChI=1S/C15H20N6O/c16-15-20-13-10-18-7-4-12(13)14(21-15)19-6-2-8-22-11-3-1-5-17-9-11/h1,3,5,9,18H,2,4,6-8,10H2,(H3,16,19,20,21)
• InChIKey: DHZQSHZKCUCLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[3-(pyridin-3-yloxy)propyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[3-(pyridin-3-yloxy)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.34476
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.2828867
• LogD (pH = 7.4): -0.48567826
• Log P: 0.13287732
• Molar Refractivity: 87.1721 cm^3
• Polarizability: 31.961819 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.91
• LOG S: -1.16
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 6