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

• ChemBase ID: 673968
• Molecular Formular: C24H25N5OS
• Molecular Mass: 431.5532
• Monoisotopic Mass: 431.17798145
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2cnc(c3c(OC)cccc3)nc2)CCC1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H25N5OS/c1-30-21-10-4-2-8-19(21)23-26-14-17(15-27-23)13-25-18-7-6-12-29(16-18)24-28-20-9-3-5-11-22(20)31-24/h2-5,8-11,14-15,18,25H,6-7,12-13,16H2,1H3
• InChIKey: NLPADQCMHABLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9994063
• LogD (pH = 7.4): 3.676925
• Log P: 4.9398255
• Molar Refractivity: 134.1174 cm^3
• Polarizability: 49.21605 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.99
• LOG S: -5.82
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5