6-amino-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide

• ChemBase ID: 546354
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: n1c(C(=O)NC[C@@H]2CC[C@@H](C(=O)NC)CC2)cccc1N
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1cccc(n1)N
• InChI: InChI=1S/C15H22N4O2/c1-17-14(20)11-7-5-10(6-8-11)9-18-15(21)12-3-2-4-13(16)19-12/h2-4,10-11H,5-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,11-
• InChIKey: BQOQXYOYGLMVHG-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: 6-amino-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• Synonyms: 6-amino-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.675783
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7340637
• LogD (pH = 7.4): 0.73502064
• Log P: 0.73503286
• Molar Refractivity: 81.2219 cm^3
• Polarizability: 30.485464 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.19
• LOG S: -2.79
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4