6-{[(1S,2R)-2-hydroxycyclopentyl]amino}-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase ID: 347766
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N[C@@H]2[C@H](O)CCC2)cc1)C(C)C
• Canonical SMILES: O[C@@H]1CCC[C@@H]1Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)19-21-10-12-25(19)11-4-9-22-20(27)15-7-8-18(23-13-15)24-16-5-3-6-17(16)26/h7-8,10,12-14,16-17,26H,3-6,9,11H2,1-2H3,(H,22,27)(H,23,24)/t16-,17+/m0/s1
• InChIKey: WHSJAKUUILLPEI-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1S,2R)-2-hydroxycyclopentyl]amino}-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(1S,2R)-2-hydroxycyclopentyl]amino}-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-{[(1S,2R)-2-hydroxycyclopentyl]amino}-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308859
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42179686
• LogD (pH = 7.4): 1.3505197
• Log P: 1.5103972
• Molar Refractivity: 106.6062 cm^3
• Polarizability: 39.891777 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -3.27
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 8