2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 3634
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: Nc1cc(c2nc(N)[nH]c(=O)c2c1)CSCCN(C)C
• Canonical SMILES: CN(CCSCc1cc(N)cc2c1nc(N)[nH]c2=O)C
• InChI: InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)
• InChIKey: FDIXHXDLCOSDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2,6-diamino-8-({[2-(dimethylamino)ethyl]sulfanyl}methyl)-3H-quinazolin-4-one
• Synonyms: 2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One

Database IDs

• PubChem SID: 46507652; 160967072
• PubChem CID: 448017

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.397822
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3034763
• LogD (pH = 7.4): -1.2764996
• Log P: 0.29812363
• Molar Refractivity: 86.6069 cm^3
• Polarizability: 31.057266 Å^3
• Polar Surface Area: 96.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.01
• LOG S: -2.79
• Solubility (Water): 4.75e-01 g/l

DETAILS

DrugBank - DB04004

Drug information: experimental