1-methyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-imidazole-5-carboxamide

• ChemBase ID: 462300
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ncccc4)ccn3)CC2)n(cnc1)C
• Canonical SMILES: O=C(c1cncn1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N7O/c1-26-12-20-11-17(26)18(27)23-13-5-6-14(10-13)24-19-22-9-7-16(25-19)15-4-2-3-8-21-15/h2-4,7-9,11-14H,5-6,10H2,1H3,(H,23,27)(H,22,24,25)/t13-,14-/m0/s1
• InChIKey: HEEQDKFCYLOGJQ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(1S,3S)-3-{[4-(pyridin-2-yl)pyrimidin-2-yl]amino}cyclopentyl]imidazole-4-carboxamide
• Synonyms: 1-methyl-N-((1S*,3S*)-3-{[4-(2-pyridinyl)-2-pyrimidinyl]amino}cyclopentyl)-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.409152
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7726849
• LogD (pH = 7.4): 0.8872327
• Log P: 0.8890889
• Molar Refractivity: 102.6373 cm^3
• Polarizability: 39.225174 Å^3
• Polar Surface Area: 97.62 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: 0.47
• LOG S: -2.25
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5