[(2-chloropyridin-3-yl)methyl](methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 533530
• Molecular Formular: C15H15ClN4S
• Molecular Mass: 318.8244
• Monoisotopic Mass: 318.07059518
• SMILES: n1(c2nccs2)c(CN(Cc2c(nccc2)Cl)C)ccc1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)Cc1cccnc1Cl
• InChI: InChI=1S/C15H15ClN4S/c1-19(10-12-4-2-6-17-14(12)16)11-13-5-3-8-20(13)15-18-7-9-21-15/h2-9H,10-11H2,1H3
• InChIKey: PUTMVEILHKRTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloropyridin-3-yl)methyl](methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [(2-chloropyridin-3-yl)methyl](methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: 1-(2-chloropyridin-3-yl)-N-methyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2739692
• LogD (pH = 7.4): 3.3961823
• Log P: 3.4702277
• Molar Refractivity: 97.2341 cm^3
• Polarizability: 33.095673 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.59
• LOG S: -2.73
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5