N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 600543
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C21H26N4O/c1-14-22-13-17(20(23-14)15-7-3-2-4-8-15)21(26)25-19-12-11-18(19)24-16-9-5-6-10-16/h2-4,7-8,13,16,18-19,24H,5-6,9-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
• InChIKey: PMKVSOIJFNNSMO-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-methyl-4-phenyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10787
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35101068
• LogD (pH = 7.4): 0.5503856
• Log P: 2.977718
• Molar Refractivity: 102.105 cm^3
• Polarizability: 40.756416 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.36
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5