2-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

• ChemBase ID: 585899
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2cnc(nc2)COC)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-25-14-18-20-11-15(12-21-18)13-23-7-4-8-24(10-9-23)19-22-16-5-2-3-6-17(16)26-19/h2-3,5-6,11-12H,4,7-10,13-14H2,1H3
• InChIKey: QSORFFNKTMBRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• Synonyms: 2-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.97634196
• LogD (pH = 7.4): 2.601405
• Log P: 2.9347022
• Molar Refractivity: 104.3008 cm^3
• Polarizability: 40.76834 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -1.99
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5