3-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 754724
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCC2CS(=O)(=O)CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H30N4O2S/c1-15-5-6-19-16(2)23-21(24-20(19)12-15)25-9-3-4-18(7-10-25)22-13-17-8-11-28(26,27)14-17/h5-6,12,17-18,22H,3-4,7-11,13-14H2,1-2H3
• InChIKey: AVXLELDOHFQKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.457027
• LogD (pH = 7.4): -0.45538557
• Log P: 1.915437
• Molar Refractivity: 113.557 cm^3
• Polarizability: 45.20944 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -4.69
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4