5-({[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl](methyl)amino}methyl)pyrimidin-2-amine

• ChemBase ID: 681151
• Molecular Formular: C18H21ClN6S
• Molecular Mass: 388.91754
• Monoisotopic Mass: 388.12369338
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(N(Cc2cnc(nc2)N)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc2c(s1)cc(cc2)Cl)Cc1cnc(nc1)N
• InChI: InChI=1S/C18H21ClN6S/c1-24(11-12-9-21-17(20)22-10-12)14-4-6-25(7-5-14)18-23-15-3-2-13(19)8-16(15)26-18/h2-3,8-10,14H,4-7,11H2,1H3,(H2,20,21,22)
• InChIKey: XSBGXPNRDYXYTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl](methyl)amino}methyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl](methyl)amino}methyl)pyrimidin-2-amine
• Synonyms: 5-{[[1-(6-chloro-1,3-benzothiazol-2-yl)piperidin-4-yl](methyl)amino]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20887373
• LogD (pH = 7.4): 1.9326379
• Log P: 3.1874392
• Molar Refractivity: 107.2098 cm^3
• Polarizability: 41.248726 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -3.04
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4