5-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyrazine-2-carboxamide

• ChemBase ID: 488891
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(C(=O)NC[C@H]2CC[C@H](C(=O)NC)CC2)ncc(nc1)O
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ncc(nc1)O
• InChI: InChI=1S/C14H20N4O3/c1-15-13(20)10-4-2-9(3-5-10)6-18-14(21)11-7-17-12(19)8-16-11/h7-10H,2-6H2,1H3,(H,15,20)(H,17,19)(H,18,21)/t9-,10-
• InChIKey: HMRKOPDFFCQUCQ-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.71237
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.042694714
• LogD (pH = 7.4): 0.040641684
• Log P: 0.04272109
• Molar Refractivity: 76.3455 cm^3
• Polarizability: 29.117697 Å^3
• Polar Surface Area: 104.21 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: -0.73
• LOG S: -2.02
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 4