N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase ID: 407280
• Molecular Formular: C17H20FN5O
• Molecular Mass: 329.3720032
• Monoisotopic Mass: 329.16518851
• SMILES: n1c(c(cnc1NCc1cc2c(nc1)CCC2)F)N1CCOCC1
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C17H20FN5O/c18-14-11-21-17(22-16(14)23-4-6-24-7-5-23)20-10-12-8-13-2-1-3-15(13)19-9-12/h8-9,11H,1-7,10H2,(H,20,21,22)
• InChIKey: OJNPABKOYQPVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6842669
• LogD (pH = 7.4): 2.2060754
• Log P: 2.2164047
• Molar Refractivity: 91.8082 cm^3
• Polarizability: 33.032097 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.19
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 4