(1R,2S)-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide

• ChemBase ID: 682538
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n12c(nc(cc1N[C@@H]1[C@H](C(=O)N)CCC1)C(C)C)cc(n2)C
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1Nc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H23N5O/c1-9(2)13-8-15(21-14(19-13)7-10(3)20-21)18-12-6-4-5-11(12)16(17)22/h7-9,11-12,18H,4-6H2,1-3H3,(H2,17,22)/t11-,12+/m1/s1
• InChIKey: RZEULLHBUWSOJC-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-2-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentane-1-carboxamide
• Synonyms: (1R*,2S*)-2-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.025867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6473434
• LogD (pH = 7.4): 1.6477108
• Log P: 1.6477154
• Molar Refractivity: 95.9264 cm^3
• Polarizability: 32.267563 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.86
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4