N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 410997
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: C(=O)(c1cnc(nc1)NC)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H28FN5O/c1-23-21-24-12-18(13-25-21)20(28)26(2)14-17-4-3-10-27(15-17)11-9-16-5-7-19(22)8-6-16/h5-8,12-13,17H,3-4,9-11,14-15H2,1-2H3,(H,23,24,25)
• InChIKey: HFVWKPNQKNCEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.821953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0044769
• LogD (pH = 7.4): 0.60023147
• Log P: 2.1840918
• Molar Refractivity: 111.4882 cm^3
• Polarizability: 40.909897 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -3.09
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7