(3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 320991
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)14-8-22(9-15(14)21(3)4)17(24)13-5-6-16(18-7-13)23-10-19-20-11-23/h5-7,10-12,14-15H,8-9H2,1-4H3/t14-,15+/m0/s1
• InChIKey: RRWOLPSIIHKYIC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-4-(propan-2-yl)-1-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-isopropyl-N,N-dimethyl-1-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-4-isopropyl-N,N-dimethyl-1-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6054995
• LogD (pH = 7.4): -1.0446652
• Log P: 0.6284939
• Molar Refractivity: 105.4027 cm^3
• Polarizability: 35.18117 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.6
• LOG S: -2.39
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4