1-(1,3-benzothiazol-2-yl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase ID: 639338
• Molecular Formular: C25H23N5S
• Molecular Mass: 425.54862
• Monoisotopic Mass: 425.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CC(NCc2ccc(C#Cc3cncnc3)cc2)CCC1
• Canonical SMILES: c1ncc(cn1)C#Cc1ccc(cc1)CNC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H23N5S/c1-2-6-24-23(5-1)29-25(31-24)30-13-3-4-22(17-30)28-16-20-10-7-19(8-11-20)9-12-21-14-26-18-27-15-21/h1-2,5-8,10-11,14-15,18,22,28H,3-4,13,16-17H2
• InChIKey: AWYNFRQWOXXWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• Synonyms: 1-(1,3-benzothiazol-2-yl)-N-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7960888
• LogD (pH = 7.4): 3.0575895
• Log P: 4.928959
• Molar Refractivity: 120.0797 cm^3
• Polarizability: 48.58599 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.25
• LOG S: -6.33
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6