2-(1H-pyrazol-1-yl)-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]acetamide

• ChemBase ID: 837799
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)Cn2nccc2)CC1
• Canonical SMILES: O=C(Cn1cccn1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N7O/c27-18(13-26-11-3-9-22-26)23-14-5-6-15(12-14)24-19-21-10-7-17(25-19)16-4-1-2-8-20-16/h1-4,7-11,14-15H,5-6,12-13H2,(H,23,27)(H,21,24,25)/t14-,15-/m0/s1
• InChIKey: XDKSANDFUNPUJQ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50308
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1097759
• LogD (pH = 7.4): 1.1121123
• Log P: 1.1121422
• Molar Refractivity: 112.6401 cm^3
• Polarizability: 39.508865 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.28
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6