N-[3-(cyclohexyloxy)propyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 666253
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(ncc(C(=O)NCCCOC2CCCCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCCCOC1CCCCC1)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)21-17-19-11-14(12-20-17)16(22)18-9-6-10-23-15-7-4-3-5-8-15/h11-13,15H,3-10H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: IDGPQRWJNYKYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)propyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)propyl]-2-(isopropylamino)pyrimidine-5-carboxamide
• Synonyms: N-[3-(cyclohexyloxy)propyl]-2-(isopropylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69556
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.86117
• LogD (pH = 7.4): 1.8612524
• Log P: 1.8612537
• Molar Refractivity: 92.9277 cm^3
• Polarizability: 34.58823 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.27
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 8