1-(5-fluoropyridin-3-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

• ChemBase ID: 500778
• Molecular Formular: C14H21FN4O2
• Molecular Mass: 296.3405432
• Monoisotopic Mass: 296.16485415
• SMILES: C(=O)(Nc1cc(F)cnc1)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)Nc1cncc(c1)F
• InChI: InChI=1S/C14H21FN4O2/c1-21-5-4-19-3-2-11(10-19)7-17-14(20)18-13-6-12(15)8-16-9-13/h6,8-9,11H,2-5,7,10H2,1H3,(H2,17,18,20)
• InChIKey: XDKXQRSDCUBFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-3-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• IUPAC Traditional name: 1-(5-fluoropyridin-3-yl)-3-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea
• Synonyms: N-(5-fluoropyridin-3-yl)-N'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.903502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0902061
• LogD (pH = 7.4): -1.4574038
• Log P: 0.06353565
• Molar Refractivity: 79.1667 cm^3
• Polarizability: 29.55266 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.04
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6