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

• ChemBase ID: 475841
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(nc(c2ccncc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2cc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H21N7O/c21-18-11-14(5-9-23-18)19(28)25-15-1-2-16(12-15)26-20-24-10-6-17(27-20)13-3-7-22-8-4-13/h3-11,15-16H,1-2,12H2,(H2,21,23)(H,25,28)(H,24,26,27)/t15-,16-/m0/s1
• InChIKey: VSAAGANPFMKKLD-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368971
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.87275684
• LogD (pH = 7.4): 1.023664
• Log P: 1.0258906
• Molar Refractivity: 108.1373 cm^3
• Polarizability: 40.877632 Å^3
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.85
• LOG S: -2.66
• Polar Surface Area: 118.71 Å^2
• Rotatable Bonds: 5