6-tert-butyl-2-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dihydropyrimidine-4-carboxamide

• ChemBase ID: 636886
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H19N5O3/c1-17(2,3)13-7-12(21-16(25)22-13)14(23)18-8-9-4-5-10-11(6-9)20-15(24)19-10/h4-7H,8H2,1-3H3,(H,18,23)(H2,19,20,24)(H,21,22,25)
• InChIKey: ITVHUGYXERPFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: 6-tert-butyl-2-oxo-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-3H-pyrimidine-4-carboxamide
• Synonyms: 6-tert-butyl-2-oxo-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2,3-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.565555
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.3498704
• LogD (pH = 7.4): 1.324876
• Log P: 1.3502017
• Molar Refractivity: 95.8313 cm^3
• Polarizability: 34.398815 Å^3
• Polar Surface Area: 111.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.7
• LOG S: -2.4
• Polar Surface Area: 123.5 Å^2
• Rotatable Bonds: 4