N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4-ethylpyrimidine-2,4-diamine

• ChemBase ID: 381742
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2nc(ccn2)NCC)CCC1
• Canonical SMILES: CCNc1ccnc(n1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H22N6S/c1-2-19-16-9-10-20-17(23-16)21-13-6-5-11-24(12-13)18-22-14-7-3-4-8-15(14)25-18/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H2,19,20,21,23)
• InChIKey: SPQDBNZOYXDWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4-ethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N~4~-ethyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.852323
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5478842
• LogD (pH = 7.4): 3.6246648
• Log P: 3.8251483
• Molar Refractivity: 104.3908 cm^3
• Polarizability: 38.989254 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5