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

• ChemBase ID: 314590
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(C(=O)N[C@@H]2C[C@@H](Nc3nc(c4ncccc4)ccn3)CC2)cscc1
• Canonical SMILES: O=C(c1cscc1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5OS/c25-18(13-7-10-26-12-13)22-14-4-5-15(11-14)23-19-21-9-6-17(24-19)16-3-1-2-8-20-16/h1-3,6-10,12,14-15H,4-5,11H2,(H,22,25)(H,21,23,24)/t14-,15-/m0/s1
• InChIKey: FGBBPYFMBDSMLD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7123785
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6420696
• LogD (pH = 7.4): 2.6442952
• Log P: 2.6443238
• Molar Refractivity: 102.0141 cm^3
• Polarizability: 39.303707 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.34
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5