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

• ChemBase ID: 499487
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: c1(nc(c2cnccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c27-19(15-4-2-9-22-13-15)24-16-5-6-17(11-16)25-20-23-10-7-18(26-20)14-3-1-8-21-12-14/h1-4,7-10,12-13,16-17H,5-6,11H2,(H,24,27)(H,23,25,26)/t16-,17-/m0/s1
• InChIKey: IBKSMUGYJSWSDQ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2288059
• LogD (pH = 7.4): 1.2599518
• Log P: 1.260359
• Molar Refractivity: 103.1234 cm^3
• Polarizability: 39.741 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: 1.15
• LOG S: -2.81
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 5