2-(3-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 697551
• Molecular Formular: C25H24N4OS
• Molecular Mass: 428.54926
• Monoisotopic Mass: 428.16708241
• SMILES: n1(c(CN2c3c(SC(c4cc(OC)ccc4)CC2)cccc3)ccc1)c1ncccn1
• Canonical SMILES: COc1cccc(c1)C1CCN(c2c(S1)cccc2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H24N4OS/c1-30-21-9-4-7-19(17-21)23-12-16-28(22-10-2-3-11-24(22)31-23)18-20-8-5-15-29(20)25-26-13-6-14-27-25/h2-11,13-15,17,23H,12,16,18H2,1H3
• InChIKey: IMKZXLNLYGNMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(3-methoxyphenyl)-5-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(3-methoxyphenyl)-5-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.378053
• LogD (pH = 7.4): 5.378221
• Log P: 5.378223
• Molar Refractivity: 137.8391 cm^3
• Polarizability: 48.393776 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.07
• LOG S: -6.44
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4