7-(pentan-3-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

• ChemBase ID: 5495
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: c12c(c(nc(n1)N)N)c1c(cc2)n(cc1)C(CC)CC
• Canonical SMILES: CCC(n1ccc2c1ccc1c2c(N)nc(n1)N)CC
• InChI: InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
• InChIKey: GCPJCLJGTVTGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pentan-3-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine
• IUPAC Traditional name: 7-(pentan-3-yl)pyrrolo[3,2-f]quinazoline-1,3-diamine
• Synonyms: 7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F]QUINAZOLINE-1,3-DIAMINE

Database IDs

• PubChem SID: 99444333; 160968923
• PubChem CID: 1881

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.773453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.591392
• LogD (pH = 7.4): 3.1652584
• Log P: 3.18132
• Molar Refractivity: 82.6594 cm^3
• Polarizability: 32.71691 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.21
• Solubility (Water): 1.67e-01 g/l

DETAILS

DrugBank - DB07862

Drug information: experimental