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

• ChemBase ID: 344119
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2ccc(cc2)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-18-7-3-14(4-8-18)20(28)24-16-5-6-17(12-16)25-21-23-11-9-19(26-21)15-2-1-10-22-13-15/h1-4,7-11,13,16-17,27H,5-6,12H2,(H,24,28)(H,23,25,26)/t16-,17-/m0/s1
• InChIKey: JEIGTLXPTDQYPS-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.475618
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1475432
• LogD (pH = 7.4): 2.139318
• Log P: 2.1744661
• Molar Refractivity: 107.2612 cm^3
• Polarizability: 41.240196 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.65
• LOG S: -2.77
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5