methyl[(2-methylpyridin-4-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 837102
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: c1(ncc(s1)CN(Cc1cc(ncc1)C)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1ccnc(c1)C
• InChI: InChI=1S/C16H22N4S/c1-13-9-14(5-6-17-13)11-19(2)12-15-10-18-16(21-15)20-7-3-4-8-20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
• InChIKey: YWHQXRKFNKWBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-methylpyridin-4-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: methyl[(2-methylpyridin-4-yl)methyl]{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: N-methyl-1-(2-methylpyridin-4-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5397946
• LogD (pH = 7.4): 2.1901865
• Log P: 2.542137
• Molar Refractivity: 88.0833 cm^3
• Polarizability: 33.3768 Å^3
• Polar Surface Area: 32.26 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: 1.34
• LOG S: -0.24
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5