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

• ChemBase ID: 491285
• Molecular Formular: C17H17N7OS
• Molecular Mass: 367.42818
• Monoisotopic Mass: 367.1215292
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4cnccc4)ccn3)CC2)nsnc1
• Canonical SMILES: O=C(c1nsnc1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H17N7OS/c25-16(15-10-20-26-24-15)21-12-3-4-13(8-12)22-17-19-7-5-14(23-17)11-2-1-6-18-9-11/h1-2,5-7,9-10,12-13H,3-4,8H2,(H,21,25)(H,19,22,23)/t12-,13-/m0/s1
• InChIKey: AQJKJRHOAUKHFY-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.675536
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2198668
• LogD (pH = 7.4): 1.2459705
• Log P: 1.2463334
• Molar Refractivity: 99.6845 cm^3
• Polarizability: 37.618916 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.8
• LOG S: -3.42
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 5