6-(2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase ID: 431090
• Molecular Formular: C18H20ClN5OS
• Molecular Mass: 389.9023
• Monoisotopic Mass: 389.10770897
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(CC1)NCCc1cc(ncn1)O
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCCc1ncnc(c1)O
• InChI: InChI=1S/C18H20ClN5OS/c19-12-1-2-15-16(9-12)26-18(23-15)24-7-4-13(5-8-24)20-6-3-14-10-17(25)22-11-21-14/h1-2,9-11,13,20H,3-8H2,(H,21,22,25)
• InChIKey: DGPZYMMCLBDACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol
• Synonyms: 6-(2-{[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl]amino}ethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.486483
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36693013
• LogD (pH = 7.4): 1.3092775
• Log P: 3.563908
• Molar Refractivity: 103.7403 cm^3
• Polarizability: 40.648823 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -1.96
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5