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

• ChemBase ID: 496564
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: n1(c2nccs2)c(CN(Cc2cnccc2)CCC)ccc1
• Canonical SMILES: CCCN(Cc1cccn1c1nccs1)Cc1cccnc1
• InChI: InChI=1S/C17H20N4S/c1-2-9-20(13-15-5-3-7-18-12-15)14-16-6-4-10-21(16)17-19-8-11-22-17/h3-8,10-12H,2,9,13-14H2,1H3
• InChIKey: LPJQDTFAOMYYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77971864
• LogD (pH = 7.4): 2.55032
• Log P: 3.5253363
• Molar Refractivity: 100.6406 cm^3
• Polarizability: 34.838696 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -1.61
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7