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

• ChemBase ID: 656445
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4cnccc4)ccn3)CC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N6OS/c25-17(16-10-26-11-21-16)22-13-3-4-14(8-13)23-18-20-7-5-15(24-18)12-2-1-6-19-9-12/h1-2,5-7,9-11,13-14H,3-4,8H2,(H,22,25)(H,20,23,24)/t13-,14-/m0/s1
• InChIKey: XEVAJWGXDDLGOC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.433024
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4962077
• LogD (pH = 7.4): 1.522332
• Log P: 1.5226746
• Molar Refractivity: 100.1167 cm^3
• Polarizability: 38.434258 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: 1.17
• LOG S: -2.87
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5