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

• ChemBase ID: 734572
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H21N5OS/c1-24-11-16(23)20-13-4-5-14(9-13)21-17-19-8-6-15(22-17)12-3-2-7-18-10-12/h2-3,6-8,10,13-14H,4-5,9,11H2,1H3,(H,20,23)(H,19,21,22)/t13-,14-/m0/s1
• InChIKey: XSZZBTLTPNIUPM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2109653
• LogD (pH = 7.4): 1.237089
• Log P: 1.2374316
• Molar Refractivity: 97.09 cm^3
• Polarizability: 38.00716 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.35
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6