4-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 365916
• Molecular Formular: C13H14N6OS2
• Molecular Mass: 334.41986
• Monoisotopic Mass: 334.0670511
• SMILES: c12c(ncn(c1=O)CCc1sc(nn1)N)sc1c2CCNC1
• Canonical SMILES: Nc1nnc(s1)CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C13H14N6OS2/c14-13-18-17-9(22-13)2-4-19-6-16-11-10(12(19)20)7-1-3-15-5-8(7)21-11/h6,15H,1-5H2,(H2,14,18)
• InChIKey: FCSMTIIXNGPRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176774
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3221288
• LogD (pH = 7.4): -0.59569424
• Log P: 0.29055497
• Molar Refractivity: 88.5474 cm^3
• Polarizability: 31.371382 Å^3
• Polar Surface Area: 96.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -2.19
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 3