4-cyclopentyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine

• ChemBase ID: 522524
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: n1[nH]c(cn1)SCCNc1nc(C2CCCC2)ccn1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H18N6S/c1-2-4-10(3-1)11-5-6-14-13(17-11)15-7-8-20-12-9-16-19-18-12/h5-6,9-10H,1-4,7-8H2,(H,14,15,17)(H,16,18,19)
• InChIKey: BVQFPDIFUKGPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-cyclopentyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidin-2-amine
• Synonyms: 4-cyclopentyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.564005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1667747
• LogD (pH = 7.4): 1.9647202
• Log P: 2.1844552
• Molar Refractivity: 82.4036 cm^3
• Polarizability: 30.360828 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -3.6
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6