N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]pyridine-4-carboxamide

• ChemBase ID: 721534
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2ccncc2)CC1
• Canonical SMILES: O=C(c1ccncc1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N6O/c27-19(14-6-10-21-11-7-14)24-15-4-5-16(13-15)25-20-23-12-8-18(26-20)17-3-1-2-9-22-17/h1-3,6-12,15-16H,4-5,13H2,(H,24,27)(H,23,25,26)/t15-,16-/m0/s1
• InChIKey: MKAIITSSPJLXEL-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]pyridine-4-carboxamide
• Synonyms: N-((1S*,3S*)-3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.192765
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6408374
• LogD (pH = 7.4): 1.6461414
• Log P: 1.6462094
• Molar Refractivity: 102.7514 cm^3
• Polarizability: 39.74531 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.43
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5