6-(6-fluoroquinolin-8-yl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase ID: 424253
• Molecular Formular: C17H16FN5
• Molecular Mass: 309.3408432
• Monoisotopic Mass: 309.13897376
• SMILES: c1(nc(cc(n1)c1c2c(cc(c1)F)cccn2)N)N1CCCC1
• Canonical SMILES: Fc1cc2cccnc2c(c1)c1cc(N)nc(n1)N1CCCC1
• InChI: InChI=1S/C17H16FN5/c18-12-8-11-4-3-5-20-16(11)13(9-12)14-10-15(19)22-17(21-14)23-6-1-2-7-23/h3-5,8-10H,1-2,6-7H2,(H2,19,21,22)
• InChIKey: NAYIDVQJDDICKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(6-fluoroquinolin-8-yl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(6-fluoroquinolin-8-yl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• Synonyms: 6-(6-fluoroquinolin-8-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.698755
• LogD (pH = 7.4): 3.3224585
• Log P: 3.3413267
• Molar Refractivity: 88.5537 cm^3
• Polarizability: 34.678715 Å^3
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.48
• Polar Surface Area: 67.93 Å^2
• Rotatable Bonds: 2