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

• ChemBase ID: 5829
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: C(COC)(COC)n1ccc2c3c(nc(nc3N)N)ccc12
• Canonical SMILES: COCC(n1ccc2c1ccc1c2c(N)nc(n1)N)COC
• InChI: InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
• InChIKey: MQTGHZCEDQNMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99444674; 160969256
• PubChem CID: 447099

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.77345
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7388364
• LogD (pH = 7.4): 1.3126495
• Log P: 1.3287083
• Molar Refractivity: 86.2012 cm^3
• Polarizability: 34.0386 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.25
• LOG S: -2.74
• Solubility (Water): 5.46e-01 g/l

DETAILS

DrugBank - DB08203

Drug information: experimental