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

• ChemBase ID: 727232
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)Cn2ncnc2)CC1
• Canonical SMILES: O=C(Cn1cncn1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C18H20N8O/c27-17(10-26-12-20-11-22-26)23-14-1-2-15(9-14)24-18-21-8-5-16(25-18)13-3-6-19-7-4-13/h3-8,11-12,14-15H,1-2,9-10H2,(H,23,27)(H,21,24,25)/t14-,15-/m0/s1
• InChIKey: JHWFVYJPZWTODA-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.438731
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.017070109
• LogD (pH = 7.4): 0.039480027
• Log P: 0.03977226
• Molar Refractivity: 112.1862 cm^3
• Polarizability: 38.62648 Å^3
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.93
• LOG S: -2.37
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 6