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

• ChemBase ID: 698977
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c25-18(17-4-2-10-26-17)22-14-5-6-15(11-14)23-19-21-9-7-16(24-19)13-3-1-8-20-12-13/h1-4,7-10,12,14-15H,5-6,11H2,(H,22,25)(H,21,23,24)/t14-,15-/m0/s1
• InChIKey: SZXQJUCWAIVAON-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5118117
• LogD (pH = 7.4): 1.5379355
• Log P: 1.5382781
• Molar Refractivity: 97.6712 cm^3
• Polarizability: 37.509632 Å^3
• Polar Surface Area: 92.94 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: 1.27
• LOG S: -2.83
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5