6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 832768
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C18H19N5O2S/c1-13-11-19-4-3-15(13)21-5-2-6-22(8-7-21)16(24)14-12-20-18-23(17(14)25)9-10-26-18/h3-4,9-12H,2,5-8H2,1H3
• InChIKey: OSJXJMNMKSPMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 6-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.22434902
• LogD (pH = 7.4): 0.28454772
• Log P: 1.2088149
• Molar Refractivity: 101.8035 cm^3
• Polarizability: 38.022198 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.99
• LOG S: -2.36
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2