N4-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine

• ChemBase ID: 855094
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2ncnc(c2)N)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N6S/c17-14-8-15(19-10-18-14)20-11-4-3-7-22(9-11)16-21-12-5-1-2-6-13(12)23-16/h1-2,5-6,8,10-11H,3-4,7,9H2,(H3,17,18,19,20)
• InChIKey: SREHLXAZMCONOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]pyrimidine-4,6-diamine
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.13129
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4783558
• LogD (pH = 7.4): 2.8199873
• Log P: 3.0823078
• Molar Refractivity: 94.5163 cm^3
• Polarizability: 35.302536 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.57
• LOG S: -2.92
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3