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

• ChemBase ID: 426487
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c27-20(15-6-2-1-3-7-15)24-16-9-10-17(14-16)25-21-23-13-11-19(26-21)18-8-4-5-12-22-18/h4-5,8,11-13,15-17H,1-3,6-7,9-10,14H2,(H,24,27)(H,23,25,26)/t16-,17-/m0/s1
• InChIKey: VIAONQFADRUQHQ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1209548
• LogD (pH = 7.4): 3.123181
• Log P: 3.1232095
• Molar Refractivity: 105.44 cm^3
• Polarizability: 41.5928 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.67
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5