N-[(1R,3R)-3-aminocyclopentyl]-2-[cyclohexyl(methyl)amino]pyridine-3-carboxamide

• ChemBase ID: 547945
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: c1(c(C(=O)N[C@H]2C[C@H](N)CC2)cccn1)N(C1CCCCC1)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C18H28N4O/c1-22(15-6-3-2-4-7-15)17-16(8-5-11-20-17)18(23)21-14-10-9-13(19)12-14/h5,8,11,13-15H,2-4,6-7,9-10,12,19H2,1H3,(H,21,23)/t13-,14-/m1/s1
• InChIKey: JXKIYBJKPMODCQ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-[cyclohexyl(methyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-[cyclohexyl(methyl)amino]pyridine-3-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-[cyclohexyl(methyl)amino]nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.36
• LOG S: -3.52
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 93.3291 cm^3
• Polarizability: 35.570023 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.315696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0449673
• LogD (pH = 7.4): -0.35187778
• Log P: 2.1199691