(3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 684829
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12n(nc(c1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C22H27N5O/c1-14-6-8-17(9-7-14)18-12-26(13-20(18)25(4)5)22(28)19-11-21-23-15(2)10-16(3)27(21)24-19/h6-11,18,20H,12-13H2,1-5H3/t18-,20+/m0/s1
• InChIKey: KOXSLXJBKXHGNA-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1487768
• LogD (pH = 7.4): 1.5945984
• Log P: 2.7611423
• Molar Refractivity: 122.1529 cm^3
• Polarizability: 41.95967 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -3.07
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 3