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

• ChemBase ID: 453635
• Molecular Formular: C17H18ClN5OS
• Molecular Mass: 375.87572
• Monoisotopic Mass: 375.0920589
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NCc2cc(ncn2)O)CC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H18ClN5OS/c18-11-1-2-14-15(7-11)25-17(22-14)23-5-3-12(4-6-23)19-9-13-8-16(24)21-10-20-13/h1-2,7-8,10,12,19H,3-6,9H2,(H,20,21,24)
• InChIKey: GPNZOPOVQRFALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6860895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0516092
• LogD (pH = 7.4): 2.7657077
• Log P: 3.3268952
• Molar Refractivity: 99.0409 cm^3
• Polarizability: 38.88536 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -1.79
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4