N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase ID: 668028
• Molecular Formular: C16H24N6S2
• Molecular Mass: 364.53196
• Monoisotopic Mass: 364.1503868
• SMILES: n1c(N2CCC(CC2)NCCCc2nc(sc2)N)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCCc1csc(n1)N
• InChI: InChI=1S/C16H24N6S2/c1-23-16-19-8-4-14(21-16)22-9-5-12(6-10-22)18-7-2-3-13-11-24-15(17)20-13/h4,8,11-12,18H,2-3,5-7,9-10H2,1H3,(H2,17,20)
• InChIKey: GNFWZNXABNKOAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.957554
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0474311
• LogD (pH = 7.4): -0.09944458
• Log P: 2.548734
• Molar Refractivity: 103.2526 cm^3
• Polarizability: 38.55115 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.07
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 7