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

• ChemBase ID: 702899
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C18H23N5OS/c1-25-11-7-17(24)21-14-2-3-15(12-14)22-18-20-10-6-16(23-18)13-4-8-19-9-5-13/h4-6,8-10,14-15H,2-3,7,11-12H2,1H3,(H,21,24)(H,20,22,23)/t14-,15-/m0/s1
• InChIKey: YYZFQYXEGJPIGO-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6595027
• LogD (pH = 7.4): 1.6817107
• Log P: 1.6820003
• Molar Refractivity: 101.691 cm^3
• Polarizability: 39.844933 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.55
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7