N2-(4-cyclopentylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase ID: 546065
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c(nccc1C1CCCC1)NCCNc1cnccc1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NCCNc1cccnc1
• InChI: InChI=1S/C16H21N5/c1-2-5-13(4-1)15-7-9-19-16(21-15)20-11-10-18-14-6-3-8-17-12-14/h3,6-9,12-13,18H,1-2,4-5,10-11H2,(H,19,20,21)
• InChIKey: SBWAPYDZAPOFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(4-cyclopentylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-(4-cyclopentylpyrimidin-2-yl)-N1-(pyridin-3-yl)ethane-1,2-diamine
• Synonyms: N-(4-cyclopentylpyrimidin-2-yl)-N'-pyridin-3-ylethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.370734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7680689
• LogD (pH = 7.4): 2.0528703
• Log P: 2.05843
• Molar Refractivity: 86.1807 cm^3
• Polarizability: 31.596823 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -2.62
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6