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

• ChemBase ID: 322009
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ncccc4)ccn3)CC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C18H18N6OS/c25-17(16-10-26-11-21-16)22-12-4-5-13(9-12)23-18-20-8-6-15(24-18)14-3-1-2-7-19-14/h1-3,6-8,10-13H,4-5,9H2,(H,22,25)(H,20,23,24)/t12-,13-/m0/s1
• InChIKey: ZWRWBBQTLHSRDI-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401177
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9062705
• LogD (pH = 7.4): 1.9084964
• Log P: 1.9085249
• Molar Refractivity: 99.7447 cm^3
• Polarizability: 38.439125 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: 1.12
• LOG S: -2.83
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5