4-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 479895
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: n1c(nccc1C1CCCC1)NCCc1nccs1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCCc1nccs1
• InChI: InChI=1S/C14H18N4S/c1-2-4-11(3-1)12-5-7-16-14(18-12)17-8-6-13-15-9-10-19-13/h5,7,9-11H,1-4,6,8H2,(H,16,17,18)
• InChIKey: WMWCATNDZGBFJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-[2-(1,3-thiazol-2-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.700922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6781046
• LogD (pH = 7.4): 2.6948318
• Log P: 2.6950483
• Molar Refractivity: 77.9022 cm^3
• Polarizability: 29.056122 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.08
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5