5-(5-aminopentyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase ID: 707356
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: c12c(c3c(s1)nc(cc3C)C)ncn(c2=O)CCCCCN
• Canonical SMILES: NCCCCCn1cnc2c(c1=O)sc1c2c(C)cc(n1)C
• InChI: InChI=1S/C16H20N4OS/c1-10-8-11(2)19-15-12(10)13-14(22-15)16(21)20(9-18-13)7-5-3-4-6-17/h8-9H,3-7,17H2,1-2H3
• InChIKey: IRSIJEMRXWZATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-aminopentyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC Traditional name: 5-(5-aminopentyl)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• Synonyms: 3-(5-aminopentyl)-7,9-dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.04772
• LogD (pH = 7.4): -0.6278276
• Log P: 1.9763706
• Molar Refractivity: 90.4095 cm^3
• Polarizability: 33.877125 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.57
• LOG S: -2.85
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5