N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 469528
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c1(nc2c(s1)cccc2)N1CC(Nc2nc(cc(n2)C)NC)CCC1
• Canonical SMILES: CNc1cc(C)nc(n1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H22N6S/c1-12-10-16(19-2)23-17(20-12)21-13-6-5-9-24(11-13)18-22-14-7-3-4-8-15(14)25-18/h3-4,7-8,10,13H,5-6,9,11H2,1-2H3,(H2,19,20,21,23)
• InChIKey: DNORWQOVLPRBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-N4,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N~4~,6-dimethyl-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.99981
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7775936
• LogD (pH = 7.4): 2.9649239
• Log P: 3.5997107
• Molar Refractivity: 104.2337 cm^3
• Polarizability: 38.911182 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.77
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4