2-amino-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase ID: 647249
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cc(nc(n1)N)C(C)C)CC1CCCO1
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)17-10-18(24-20(22)23-17)19(26)25(12-16-4-3-9-27-16)11-14-5-7-15(21)8-6-14/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3,(H2,22,23,24)
• InChIKey: KYCOIZWFJDYGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[(4-fluorophenyl)methyl]-6-isopropyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• Synonyms: 2-amino-N-(4-fluorobenzyl)-6-isopropyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.244089
• Log P: 3.2440946
• Molar Refractivity: 102.7451 cm^3
• Polarizability: 38.261723 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.129978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.243646

供应商提供(Chembridge)

• Log P: 3.04
• LOG S: -4.51
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1