2-tert-butyl-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 626923
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: n1c(c(C(=O)NCCN2C(=O)NCC2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C14H21N5O3/c1-14(2,3)12-17-8-9(11(21)18-12)10(20)15-4-6-19-7-5-16-13(19)22/h8H,4-7H2,1-3H3,(H,15,20)(H,16,22)(H,17,18,21)
• InChIKey: HYCQMASJCQYYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.883446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4459627
• LogD (pH = 7.4): 1.4458277
• Log P: 1.4459661
• Molar Refractivity: 81.2133 cm^3
• Polarizability: 30.200443 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -3.02
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 5