N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase ID: 731437
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: c1(C(=O)NCC2CN(Cc3c(F)cccc3)CC2)ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1CCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4O/c1-13-8-21-17(10-20-13)18(24)22-9-14-6-7-23(11-14)12-15-4-2-3-5-16(15)19/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,22,24)
• InChIKey: MAKLXNNQFHPZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)pyrrolidin-3-yl]methyl}-5-methylpyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4601648
• LogD (pH = 7.4): 0.31071404
• Log P: 1.0810078
• Molar Refractivity: 90.3371 cm^3
• Polarizability: 34.248905 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5