N-(1-carbamoylcyclopentyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 479323
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C14H21N5O2/c1-9(2)18-13-16-7-10(8-17-13)11(20)19-14(12(15)21)5-3-4-6-14/h7-9H,3-6H2,1-2H3,(H2,15,21)(H,19,20)(H,16,17,18)
• InChIKey: ABTIFXLJOYYNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-carbamoylcyclopentyl)-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1-carbamoylcyclopentyl)-2-(isopropylamino)pyrimidine-5-carboxamide
• Synonyms: N-[1-(aminocarbonyl)cyclopentyl]-2-(isopropylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.812793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.30280614
• LogD (pH = 7.4): 0.30288747
• Log P: 0.30288866
• Molar Refractivity: 80.3644 cm^3
• Polarizability: 29.621767 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.6
• LOG S: -2.12
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5