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

• ChemBase ID: 626578
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: c1(nc(c2ncccc2)ccn1)N[C@@H]1C[C@@H](NC(=O)c2cc(ncc2)NC)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N[C@H]1CC[C@@H](C1)Nc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H23N7O/c1-22-19-12-14(7-10-24-19)20(29)26-15-5-6-16(13-15)27-21-25-11-8-18(28-21)17-4-2-3-9-23-17/h2-4,7-12,15-16H,5-6,13H2,1H3,(H,22,24)(H,26,29)(H,25,27,28)/t15-,16-/m0/s1
• InChIKey: FZJGCAYWBBSEDM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.323276
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6150626
• LogD (pH = 7.4): 1.712053
• Log P: 1.713445
• Molar Refractivity: 113.2587 cm^3
• Polarizability: 42.726006 Å^3
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.39
• LOG S: -3.23
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 6