3-{[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 864945
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: S1(=O)(=O)CC(CNc2nc(nc3c2CCCC3)N)CC1
• Canonical SMILES: Nc1nc(NCC2CCS(=O)(=O)C2)c2c(n1)CCCC2
• InChI: InChI=1S/C13H20N4O2S/c14-13-16-11-4-2-1-3-10(11)12(17-13)15-7-9-5-6-20(18,19)8-9/h9H,1-8H2,(H3,14,15,16,17)
• InChIKey: XKGLYXCPLMSZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl}-1λ^6-thiolane-1,1-dione
• Synonyms: N~4~-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.717487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5429038
• LogD (pH = 7.4): -0.2442754
• Log P: 0.1906335
• Molar Refractivity: 80.8826 cm^3
• Polarizability: 30.001724 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.06
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3