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

• ChemBase ID: 852808
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ccncc4)ccn3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C19H21N7O/c1-12-17(23-11-22-12)18(27)24-14-2-3-15(10-14)25-19-21-9-6-16(26-19)13-4-7-20-8-5-13/h4-9,11,14-15H,2-3,10H2,1H3,(H,22,23)(H,24,27)(H,21,25,26)/t14-,15-/m0/s1
• InChIKey: PFPYBCOOTNXPIL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.959792
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.2530006
• LogD (pH = 7.4): 0.40846762
• Log P: 0.41093272
• Molar Refractivity: 102.7041 cm^3
• Polarizability: 39.223186 Å^3
• Polar Surface Area: 108.48 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: 0.94
• LOG S: -2.65
• Polar Surface Area: 108.48 Å^2
• Rotatable Bonds: 5