1-(1,3-benzothiazol-2-yl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 532188
• Molecular Formular: C24H25N5S
• Molecular Mass: 415.5538
• Monoisotopic Mass: 415.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cnc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H25N5S/c1-17-7-2-3-9-20(17)23-26-14-18(15-27-23)13-25-19-8-6-12-29(16-19)24-28-21-10-4-5-11-22(21)30-24/h2-5,7,9-11,14-15,19,25H,6,8,12-13,16H2,1H3
• InChIKey: HAIRFIGPMGISOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-3-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.687429
• LogD (pH = 7.4): 4.3609705
• Log P: 5.635717
• Molar Refractivity: 132.6954 cm^3
• Polarizability: 48.483498 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -6.23
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5