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

• ChemBase ID: 690751
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: C(=O)(c1c(nccc1)O)N[C@@H]1C[C@@H](Nc2nc(c3ncccc3)ccn2)CC1
• Canonical SMILES: O=C(c1cccnc1O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N6O2/c27-18-15(4-3-10-22-18)19(28)24-13-6-7-14(12-13)25-20-23-11-8-17(26-20)16-5-1-2-9-21-16/h1-5,8-11,13-14H,6-7,12H2,(H,22,27)(H,24,28)(H,23,25,26)/t13-,14-/m0/s1
• InChIKey: VBMDUXMQNUYRLT-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.033326
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.584816
• LogD (pH = 7.4): 2.586078
• Log P: 2.5871015
• Molar Refractivity: 105.0458 cm^3
• Polarizability: 40.35686 Å^3
• Polar Surface Area: 112.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.81
• LOG S: -2.64
• Polar Surface Area: 112.92 Å^2
• Rotatable Bonds: 5