(2S,4R)-4-amino-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 732540
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)19-17(23)16-8-13(18)9-21(16)10-14-15-6-4-5-7-22(15)12(3)20-14/h4-7,11,13,16H,8-10,18H2,1-3H3,(H,19,23)/t13-,16+/m1/s1
• InChIKey: DHOKMSLZOLBNKC-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8437057
• LogD (pH = 7.4): -2.7909443
• Log P: -0.41138688
• Molar Refractivity: 91.0305 cm^3
• Polarizability: 35.82654 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.1
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 4