N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 427583
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: n1c(c(cnc1C)CC)NCc1cc2c(nc1)CCC2
• Canonical SMILES: CCc1cnc(nc1NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C16H20N4/c1-3-13-10-17-11(2)20-16(13)19-9-12-7-14-5-4-6-15(14)18-8-12/h7-8,10H,3-6,9H2,1-2H3,(H,17,19,20)
• InChIKey: TVUHPEZSCUITDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.568434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9267498
• LogD (pH = 7.4): 2.9971597
• Log P: 3.0289009
• Molar Refractivity: 82.4093 cm^3
• Polarizability: 30.219666 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -2.41
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4