N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 697419
• Molecular Formular: C15H13N5O3
• Molecular Mass: 311.29542
• Monoisotopic Mass: 311.1018393
• SMILES: n1c(c(C(=O)NCc2cc3c(non3)cc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H13N5O3/c21-14(10-7-16-13(9-2-3-9)18-15(10)22)17-6-8-1-4-11-12(5-8)20-23-19-11/h1,4-5,7,9H,2-3,6H2,(H,17,21)(H,16,18,22)
• InChIKey: JRGXNVOBAXEBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.893071
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.527483
• LogD (pH = 7.4): 2.5273511
• Log P: 2.5274868
• Molar Refractivity: 81.7048 cm^3
• Polarizability: 30.829315 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.34
• LOG S: -2.62
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 4