N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 726649
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ncc(nc1)C)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H23N5O3/c1-12-9-22-14(10-21-12)11-23-19(27)13-2-7-18-17(8-13)24-20(28)25(18)15-3-5-16(26)6-4-15/h2,7-10,15-16,26H,3-6,11H2,1H3,(H,23,27)(H,24,28)/t15-,16-
• InChIKey: JXHHUDSWTIKZOM-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.726287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.17923218
• LogD (pH = 7.4): 0.1792453
• Log P: 0.17924744
• Molar Refractivity: 104.1376 cm^3
• Polarizability: 38.9815 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -2.98
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4