4-(1H-imidazol-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 816518
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c12c(ncn(c1=O)Cc1ncc[nH]1)sc1c2CCCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCCc1s2)Cc1[nH]ccn1
• InChI: InChI=1S/C16H18N4OS/c21-16-14-11-5-3-1-2-4-6-12(11)22-15(14)19-10-20(16)9-13-17-7-8-18-13/h7-8,10H,1-6,9H2,(H,17,18)
• InChIKey: ILPVLNBXOJQXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(1H-imidazol-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(1H-imidazol-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5963955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0576138
• LogD (pH = 7.4): 2.8586245
• Log P: 3.0478563
• Molar Refractivity: 87.5785 cm^3
• Polarizability: 32.097237 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -3.71
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2