(3R,4S)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidin-3-amine

• ChemBase ID: 768637
• Molecular Formular: C18H18ClN5O
• Molecular Mass: 355.82142
• Monoisotopic Mass: 355.1199879
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C18H18ClN5O/c1-11-7-21-17-15(19)16(22-24(17)8-11)18(25)23-9-13(14(20)10-23)12-5-3-2-4-6-12/h2-8,13-14H,9-10,20H2,1H3/t13-,14+/m1/s1
• InChIKey: KIUNYPRPMILTIQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-phenylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6830984
• LogD (pH = 7.4): 0.6382151
• Log P: 2.218627
• Molar Refractivity: 107.1472 cm^3
• Polarizability: 36.698635 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.44
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 2