(2S,4S)-4-amino-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 542440
• Molecular Formular: C13H14ClN5O3
• Molecular Mass: 323.73496
• Monoisotopic Mass: 323.07851701
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: Cc1cn2nc(c(c2nc1)Cl)C(=O)N1C[C@H](C[C@H]1C(=O)O)N
• InChI: InChI=1S/C13H14ClN5O3/c1-6-3-16-11-9(14)10(17-19(11)4-6)12(20)18-5-7(15)2-8(18)13(21)22/h3-4,7-8H,2,5,15H2,1H3,(H,21,22)/t7-,8-/m0/s1
• InChIKey: RYMYWVVXPHDTIT-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7458162
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9678148
• LogD (pH = 7.4): -1.9714282
• Log P: -1.9674987
• Molar Refractivity: 88.4657 cm^3
• Polarizability: 29.637943 Å^3
• Polar Surface Area: 113.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.67
• LOG S: -1.45
• Polar Surface Area: 113.82 Å^2
• Rotatable Bonds: 2