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

• ChemBase ID: 354189
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: c1(nc(C(=O)NC2CCN(c3ccc(cc3)F)CC2)cc(n1)C(C)C)N
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)NC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H24FN5O/c1-12(2)16-11-17(24-19(21)23-16)18(26)22-14-7-9-25(10-8-14)15-5-3-13(20)4-6-15/h3-6,11-12,14H,7-10H2,1-2H3,(H,22,26)(H2,21,23,24)
• InChIKey: SQCKOTCBIACOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-6-isopropylpyrimidine-4-carboxamide
• Synonyms: 2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-6-isopropylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.240785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7290308
• LogD (pH = 7.4): 2.7943835
• Log P: 2.7952828
• Molar Refractivity: 100.9307 cm^3
• Polarizability: 36.864883 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.38
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4