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

• ChemBase ID: 677239
• Molecular Formular: C16H18N6S
• Molecular Mass: 326.41932
• Monoisotopic Mass: 326.13136561
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2nc(ncc2)N)CCC1
• Canonical SMILES: Nc1nccc(n1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N6S/c17-15-18-8-7-14(21-15)19-11-4-3-9-22(10-11)16-20-12-5-1-2-6-13(12)23-16/h1-2,5-8,11H,3-4,9-10H2,(H3,17,18,19,21)
• InChIKey: LMVGULCSVJTZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.849443
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8271784
• LogD (pH = 7.4): 2.882871
• Log P: 3.1666365
• Molar Refractivity: 94.1488 cm^3
• Polarizability: 35.306606 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: 2.7
• LOG S: -3.89
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3