N-propyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase ID: 597247
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: N1(C(c2nccs2)CCCC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C16H23N5S/c1-2-6-18-16-19-10-13(11-20-16)12-21-8-4-3-5-14(21)15-17-7-9-22-15/h7,9-11,14H,2-6,8,12H2,1H3,(H,18,19,20)
• InChIKey: RJDNBVDLDUKFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC Traditional name: N-propyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• Synonyms: N-propyl-5-{[2-(1,3-thiazol-2-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5788809
• LogD (pH = 7.4): 2.4982097
• Log P: 2.5407815
• Molar Refractivity: 91.7127 cm^3
• Polarizability: 34.416813 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -2.53
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6