5-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 434516
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: N1(c2c(nc(nc2)NCCCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCCCn1cncn1
• InChI: InChI=1S/C17H19N7/c1-2-5-14(6-3-1)24-10-7-15-16(24)11-20-17(22-15)19-8-4-9-23-13-18-12-21-23/h1-3,5-6,11-13H,4,7-10H2,(H,19,20,22)
• InChIKey: DOHPFVTXBNZLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: 5-phenyl-N-[3-(1,2,4-triazol-1-yl)propyl]-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: 5-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.783201
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5261678
• LogD (pH = 7.4): 1.5374881
• Log P: 1.5376344
• Molar Refractivity: 106.0087 cm^3
• Polarizability: 34.253338 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.46
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 6