5-phenyl-N-(pyridin-3-ylmethyl)-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 397000
• Molecular Formular: C18H17N5
• Molecular Mass: 303.36108
• Monoisotopic Mass: 303.14839557
• SMILES: N1(c2c(nc(nc2)NCc2cnccc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCc1cccnc1
• InChI: InChI=1S/C18H17N5/c1-2-6-15(7-3-1)23-10-8-16-17(23)13-21-18(22-16)20-12-14-5-4-9-19-11-14/h1-7,9,11,13H,8,10,12H2,(H,20,21,22)
• InChIKey: VTFWPABJSMOPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-(pyridin-3-ylmethyl)-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: 5-phenyl-N-(pyridin-3-ylmethyl)-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: 5-phenyl-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.2225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3587952
• LogD (pH = 7.4): 2.4402719
• Log P: 2.441414
• Molar Refractivity: 91.4325 cm^3
• Polarizability: 33.82063 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -3.0
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4