1-(5-fluoropyrimidin-2-yl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 496270
• Molecular Formular: C12H19FN4
• Molecular Mass: 238.3044632
• Monoisotopic Mass: 238.15937485
• SMILES: c1(N2CCC(N(C)C)CCC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C12H19FN4/c1-16(2)11-4-3-6-17(7-5-11)12-14-8-10(13)9-15-12/h8-9,11H,3-7H2,1-2H3
• InChIKey: OXZYEDURULAYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyrimidin-2-yl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(5-fluoropyrimidin-2-yl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-(5-fluoro-2-pyrimidinyl)-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9258829
• LogD (pH = 7.4): -0.9329766
• Log P: 1.5234361
• Molar Refractivity: 67.409 cm^3
• Polarizability: 24.883171 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -1.77
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2