14-[4-(propan-2-yl)-1,3-thiazol-2-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 364353
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c12C(c3nc(cs3)C(C)C)CC(=O)NCc1nc1n2cccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1scc(n1)C(C)C)n1c(n2)cccc1
• InChI: InChI=1S/C17H18N4OS/c1-10(2)13-9-23-17(20-13)11-7-15(22)18-8-12-16(11)21-6-4-3-5-14(21)19-12/h3-6,9-11H,7-8H2,1-2H3,(H,18,22)
• InChIKey: VEAVDTVESGQUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-[4-(propan-2-yl)-1,3-thiazol-2-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(4-isopropyl-1,3-thiazol-2-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(4-isopropyl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2439384
• LogD (pH = 7.4): 1.5806086
• Log P: 1.587386
• Molar Refractivity: 89.57 cm^3
• Polarizability: 33.95025 Å^3
• Polar Surface Area: 59.29 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: 1.2
• LOG S: -2.6
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 2