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

• ChemBase ID: 643343
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-14-3-2-4-19(24-14)20(28)25-16-5-6-17(13-16)26-21-23-12-9-18(27-21)15-7-10-22-11-8-15/h2-4,7-12,16-17H,5-6,13H2,1H3,(H,25,28)(H,23,26,27)/t16-,17-/m0/s1
• InChIKey: LFOVURGQHJUPHF-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
• IUPAC Traditional name: 6-methyl-N-[(1S,3S)-3-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}cyclopentyl]pyridine-2-carboxamide
• Synonyms: 6-methyl-N-((1S*,3S*)-3-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.621658
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7549853
• LogD (pH = 7.4): 1.7772887
• Log P: 1.7775795
• Molar Refractivity: 107.3429 cm^3
• Polarizability: 41.509686 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: 1.3
• LOG S: -3.04
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5