N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide

• ChemBase ID: 746590
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N[C@@H]2CC[C@H](N)CC2)cc1)C(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)Nc1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)20-23-11-13-27(20)12-3-10-24-21(28)16-4-9-19(25-14-16)26-18-7-5-17(22)6-8-18/h4,9,11,13-15,17-18H,3,5-8,10,12,22H2,1-2H3,(H,24,28)(H,25,26)/t17-,18+
• InChIKey: QLQDNBZUGGDLGC-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide
• Synonyms: 6-[(cis-4-aminocyclohexyl)amino]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636203
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5863442
• LogD (pH = 7.4): -1.3652111
• Log P: 1.5362691
• Molar Refractivity: 113.1727 cm^3
• Polarizability: 42.628883 Å^3
• Polar Surface Area: 97.86 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: 2.12
• LOG S: -3.81
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 8