2-amino-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 403751
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: C(=O)(c1nc(nc(c1)C(C)C)N)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C(C)C
• InChI: InChI=1S/C21H28FN5O/c1-14(2)18-11-19(25-21(23)24-18)20(28)26(3)16-8-6-10-27(13-16)12-15-7-4-5-9-17(15)22/h4-5,7,9,11,14,16H,6,8,10,12-13H2,1-3H3,(H2,23,24,25)
• InChIKey: NOVLKAKBDJVPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-isopropyl-N-methylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-isopropyl-N-methyl-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.131191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5902635
• LogD (pH = 7.4): 3.0903363
• Log P: 3.3097148
• Molar Refractivity: 109.7207 cm^3
• Polarizability: 40.909943 Å^3
• Polar Surface Area: 75.35 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: 3.07
• LOG S: -4.22
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4