N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-cyclopentylpyrimidin-2-amine

• ChemBase ID: 603738
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: s1c(nnc1CCNc1nc(C2CCCC2)ccn1)N
• Canonical SMILES: Nc1nnc(s1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C13H18N6S/c14-12-19-18-11(20-12)6-8-16-13-15-7-5-10(17-13)9-3-1-2-4-9/h5,7,9H,1-4,6,8H2,(H2,14,19)(H,15,16,17)
• InChIKey: JPKXGJRIYVGHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-cyclopentylpyrimidin-2-amine
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-cyclopentylpyrimidin-2-amine
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-4-cyclopentylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898291
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6524347
• LogD (pH = 7.4): 1.6664441
• Log P: 1.6666257
• Molar Refractivity: 82.1987 cm^3
• Polarizability: 29.365616 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.12
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 5