N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 667281
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(c1ncc(c(=O)[nH]1)C(=O)NCCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H19N5O2/c1-10(2)15-19-9-11(17(24)22-15)16(23)18-8-7-14-20-12-5-3-4-6-13(12)21-14/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,20,21)(H,19,22,24)
• InChIKey: OZLZSCJQMHGDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-isopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952791
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8324816
• LogD (pH = 7.4): 1.0448815
• Log P: 1.0593252
• Molar Refractivity: 88.8938 cm^3
• Polarizability: 35.231144 Å^3
• Polar Surface Area: 99.24 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: 0.52
• LOG S: -2.02
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5